[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C122H132N28O12 — CID 158150342

About [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 158150342) has the molecular formula C122H132N28O12 and a molecular weight of 2182.58 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 158150342
• Molecular Formula: C122H132N28O12
• Molecular Weight: 2182.58 g/mol
• Exact Mass: 2181.06
• IUPAC Name: [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.COCCC(=O)CC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)CC1.NC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.O=C(CC1CCOCC1)CC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.O=C(c1ccccc1)c1c[nH]c2ncnc(NC3CCNC3)c12
• InChI: InChI=1S/C25H28N4O3.C22H25N5O3.C22H24N4O3.C19H21N5O.2C17H17N5O/c30-20(12-17-7-10-32-11-8-17)13-18-6-9-29(15-18)25-22-21(14-26-24(22)27-16-28-25)23(31)19-4-2-1-3-5-19;1-22(2,3)30-21(29)27-10-9-15(12-27)26-20-17-16(11-23-19(17)24-13-25-20)18(28)14-7-5-4-6-8-14;1-29-10-8-17(27)11-15-7-9-26(13-15)22-19-18(12-23-21(19)24-14-25-22)20(28)16-5-3-2-4-6-16;20-13-6-8-14(9-7-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-4-2-1-3-5-12;18-12-6-7-22(9-12)17-14-13(8-19-16(14)20-10-21-17)15(23)11-4-2-1-3-5-11;23-15(11-4-2-1-3-5-11)13-9-19-16-14(13)17(21-10-20-16)22-12-6-7-18-8-12/h1-5,14,16-18H,6-13,15H2,(H,26,27,28);4-8,11,13,15H,9-10,12H2,1-3H3,(H2,23,24,25,26);2-6,12,14-15H,7-11,13H2,1H3,(H,23,24,25);1-5,10-11,13-14H,6-9,20H2,(H2,21,22,23,24);1-5,8,10,12H,6-7,9,18H2,(H,19,20,21);1-5,9-10,12,18H,6-8H2,(H2,19,20,21,22)
• InChIKey: FVAJTBGUAJMHDV-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 543.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2182.58
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 158150342) is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.COCCC(=O)CC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)CC1.NC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.O=C(CC1CCOCC1)CC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.O=C(c1ccccc1)c1c[nH]c2ncnc(NC3CCNC3)c12.

What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is FVAJTBGUAJMHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C22H25N5O3.C22H24N4O3.C19H21N5O.2C17H17N5O/c30-20(12-17-7-10-32-11-8-17)13-18-6-9-29(15-18)25-22-21(14-26-24(22)27-16-28-25)23(31)19-4-2-1-3-5-19;1-22(2,3)30-21(29)27-10-9-15(12-27)26-20-17-16(11-23-19(17)24-13-25-20)18(28)14-7-5-4-6-8-14;1-29-10-8-17(27)11-15-7-9-26(13-15)22-19-18(12-23-21(19)24-14-25-22)20(28)16-5-3-2-4-6-16;20-13-6-8-14(9-7-13)24-19-16-15(10-21-18(16)22-11-23-19)17(25)12-4-2-1-3-5-12;18-12-6-7-22(9-12)17-14-13(8-19-16(14)20-10-21-17)15(23)11-4-2-1-3-5-11;23-15(11-4-2-1-3-5-11)13-9-19-16-14(13)17(21-10-20-16)22-12-6-7-18-8-12/h1-5,14,16-18H,6-13,15H2,(H,26,27,28);4-8,11,13,15H,9-10,12H2,1-3H3,(H2,23,24,25,26);2-6,12,14-15H,7-11,13H2,1H3,(H,23,24,25);1-5,10-11,13-14H,6-9,20H2,(H2,21,22,23,24);1-5,8,10,12H,6-7,9,18H2,(H,19,20,21);1-5,9-10,12,18H,6-8H2,(H2,19,20,21,22).

What are the key properties of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 2182.58 g/mol, XLogP of 16.97, 30 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-aminopyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxybutan-2-one;1-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-(oxan-4-yl)propan-2-one;tert-butyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;phenyl-[4-(pyrrolidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 158150342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).