N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone

C109H83ClN22O7 — CID 158204389

About N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone

N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone (PubChem CID 158204389) has the molecular formula C109H83ClN22O7 and a molecular weight of 1848.46 g/mol. Its IUPAC name is N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
• PubChem CID: 158204389
• Molecular Formula: C109H83ClN22O7
• Molecular Weight: 1848.46 g/mol
• Exact Mass: 1846.65
• IUPAC Name: N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
• SMILES: CCC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc4c(c3)CCC4)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc4cc[nH]c4c3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3cccc(Cl)c3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccccc3Oc3ccccc3)c12
• InChI: InChI=1S/C25H18N4O2.C22H19N5O2.C22H18N4O.C21H15N5O.C19H13ClN4O/c30-23(17-9-3-1-4-10-17)19-15-26-24-22(19)25(28-16-27-24)29-20-13-7-8-14-21(20)31-18-11-5-2-6-12-18;1-2-18(28)26-15-9-6-10-16(11-15)27-22-19-17(12-23-21(19)24-13-25-22)20(29)14-7-4-3-5-8-14;27-20(15-5-2-1-3-6-15)18-12-23-21-19(18)22(25-13-24-21)26-17-10-9-14-7-4-8-16(14)11-17;27-19(14-4-2-1-3-5-14)16-11-23-20-18(16)21(25-12-24-20)26-15-7-6-13-8-9-22-17(13)10-15;20-13-7-4-8-14(9-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-5-2-1-3-6-12/h1-16H,(H2,26,27,28,29);3-13H,2H2,1H3,(H,26,28)(H2,23,24,25,27);1-3,5-6,9-13H,4,7-8H2,(H2,23,24,25,26);1-12,22H,(H2,23,24,25,26);1-11H,(H2,21,22,23,24)
• InChIKey: GBHYQVIDDUOSTF-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 407.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.46
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?

The IUPAC name of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone (CID 158204389) is N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone.

What is the SMILES notation for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?

The canonical SMILES for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone is CCC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc4c(c3)CCC4)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc4cc[nH]c4c3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3cccc(Cl)c3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccccc3Oc3ccccc3)c12.

What is the InChIKey of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?

The InChIKey is GBHYQVIDDUOSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2.C22H19N5O2.C22H18N4O.C21H15N5O.C19H13ClN4O/c30-23(17-9-3-1-4-10-17)19-15-26-24-22(19)25(28-16-27-24)29-20-13-7-8-14-21(20)31-18-11-5-2-6-12-18;1-2-18(28)26-15-9-6-10-16(11-15)27-22-19-17(12-23-21(19)24-13-25-22)20(29)14-7-4-3-5-8-14;27-20(15-5-2-1-3-6-15)18-12-23-21-19(18)22(25-13-24-21)26-17-10-9-14-7-4-8-16(14)11-17;27-19(14-4-2-1-3-5-14)16-11-23-20-18(16)21(25-12-24-20)26-15-7-6-13-8-9-22-17(13)10-15;20-13-7-4-8-14(9-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-5-2-1-3-6-12/h1-16H,(H2,26,27,28,29);3-13H,2H2,1H3,(H,26,28)(H2,23,24,25,27);1-3,5-6,9-13H,4,7-8H2,(H2,23,24,25,26);1-12,22H,(H2,23,24,25,26);1-11H,(H2,21,22,23,24).

What are the key properties of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone?

N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone has a molecular weight of 1848.46 g/mol, XLogP of 23.43, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanamide;[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,3-dihydro-1H-inden-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(1H-indol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 158204389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).