(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate

C94H91F10N25O13S — CID 159966456

About (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate

(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate (PubChem CID 159966456) has the molecular formula C94H91F10N25O13S and a molecular weight of 2000.97 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate
• PubChem CID: 159966456
• Molecular Formula: C94H91F10N25O13S
• Molecular Weight: 2000.97 g/mol
• Exact Mass: 1999.68
• IUPAC Name: (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate
• SMILES: CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncnc(CCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C=O)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.c1nc(NCC2CC2)c2cc[nH]c2n1
• InChI: InChI=1S/C20H20F2N4O3.C19H20F2N6O3S.C19H17F2N5O3.C17H15F2N5O.C10H12N4.C9H7F2NO3/c1-29-20(28)26-14-7-5-12(21)16(17(14)22)18(27)11-8-23-19-15(11)13(24-9-25-19)6-4-10-2-3-10;1-27(2)31(29,30)26-13-6-5-12(20)15(16(13)21)17(28)11-8-23-19-14(11)18(24-9-25-19)22-7-10-3-4-10;1-29-19(28)26-12-5-4-11(20)14(15(12)21)16(27)10-7-23-18-13(10)17(24-8-25-18)22-6-9-2-3-9;18-10-3-4-11(20)14(19)13(10)15(25)9-6-22-17-12(9)16(23-7-24-17)21-5-8-1-2-8;1-2-7(1)5-12-10-8-3-4-11-9(8)13-6-14-10;1-15-9(14)12-7-3-2-6(10)5(4-13)8(7)11/h5,7-10,18,27H,2-4,6H2,1H3,(H,26,28)(H,23,24,25);5-6,8-10,26H,3-4,7H2,1-2H3,(H2,22,23,24,25);4-5,7-9H,2-3,6H2,1H3,(H,26,28)(H2,22,23,24,25);3-4,6-8H,1-2,5,20H2,(H2,21,22,23,24);3-4,6-7H,1-2,5H2,(H2,11,12,13,14);2-4H,1H3,(H,12,14)
• InChIKey: ODZORMJBWRAIBF-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 534.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2000.97
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate?

The IUPAC name of (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate (CID 159966456) is (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate is CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncnc(CCC4CC4)c23)c1F.COC(=O)Nc1ccc(F)c(C=O)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.c1nc(NCC2CC2)c2cc[nH]c2n1.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate?

The InChIKey is ODZORMJBWRAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3.C19H20F2N6O3S.C19H17F2N5O3.C17H15F2N5O.C10H12N4.C9H7F2NO3/c1-29-20(28)26-14-7-5-12(21)16(17(14)22)18(27)11-8-23-19-15(11)13(24-9-25-19)6-4-10-2-3-10;1-27(2)31(29,30)26-13-6-5-12(20)15(16(13)21)17(28)11-8-23-19-14(11)18(24-9-25-19)22-7-10-3-4-10;1-29-19(28)26-12-5-4-11(20)14(15(12)21)16(27)10-7-23-18-13(10)17(24-8-25-18)22-6-9-2-3-9;18-10-3-4-11(20)14(19)13(10)15(25)9-6-22-17-12(9)16(23-7-24-17)21-5-8-1-2-8;1-2-7(1)5-12-10-8-3-4-11-9(8)13-6-14-10;1-15-9(14)12-7-3-2-6(10)5(4-13)8(7)11/h5,7-10,18,27H,2-4,6H2,1H3,(H,26,28)(H,23,24,25);5-6,8-10,26H,3-4,7H2,1-2H3,(H2,22,23,24,25);4-5,7-9H,2-3,6H2,1H3,(H,26,28)(H2,22,23,24,25);3-4,6-8H,1-2,5,20H2,(H2,21,22,23,24);3-4,6-7H,1-2,5H2,(H2,11,12,13,14);2-4H,1H3,(H,12,14).

What are the key properties of (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate?

(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate has a molecular weight of 2000.97 g/mol, XLogP of 16.42, 30 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-(cyclopropylmethylamino)-5-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-7H-pyrrolo[2,3-d]pyrimidine;N-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methyl N-[3-[[4-(2-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2,4-difluorophenyl]carbamate;methyl N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]carbamate;methyl N-(2,4-difluoro-3-formylphenyl)carbamate is sourced from PubChem (CID 159966456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).