1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone

C94H122N24O11P4 — CID 164974541

About 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone

1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone (PubChem CID 164974541) has the molecular formula C94H122N24O11P4 and a molecular weight of 1888.06 g/mol. Its IUPAC name is 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
• PubChem CID: 164974541
• Molecular Formula: C94H122N24O11P4
• Molecular Weight: 1888.06 g/mol
• Exact Mass: 1886.87
• IUPAC Name: 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
• SMILES: COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC(C)C)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CC2)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CCC2)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C3CC3)CC2)ccc1Nc1nc(NC2CC2)c2c(C)c[nH]c2n1
• InChI: InChI=1S/C24H31N6O3P.C24H31N6O2P.C23H29N6O3P.C23H31N6O3P/c1-15-14-25-22-21(15)23(26-17-5-4-6-17)29-24(28-22)27-19-8-7-18(13-20(19)33-3)34(32)11-9-30(10-12-34)16(2)31;1-15-14-25-22-21(15)23(26-16-3-4-16)29-24(28-22)27-19-8-7-18(13-20(19)32-2)33(31)11-9-30(10-12-33)17-5-6-17;1-14-13-24-21-20(14)22(25-16-4-5-16)28-23(27-21)26-18-7-6-17(12-19(18)32-3)33(31)10-8-29(9-11-33)15(2)30;1-14(2)25-22-20-15(3)13-24-21(20)27-23(28-22)26-18-7-6-17(12-19(18)32-5)33(31)10-8-29(9-11-33)16(4)30/h7-8,13-14,17H,4-6,9-12H2,1-3H3,(H3,25,26,27,28,29);7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H3,25,26,27,28,29);6-7,12-13,16H,4-5,8-11H2,1-3H3,(H3,24,25,26,27,28);6-7,12-14H,8-11H2,1-5H3,(H3,24,25,26,27,28)
• InChIKey: DOXNMTJEKVTPJQ-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 431.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.06
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone (CID 164974541) is 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone is COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC(C)C)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CC2)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C(C)=O)CC2)ccc1Nc1nc(NC2CCC2)c2c(C)c[nH]c2n1.COc1cc(P2(=O)CCN(C3CC3)CC2)ccc1Nc1nc(NC2CC2)c2c(C)c[nH]c2n1.

What is the InChIKey of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

The InChIKey is DOXNMTJEKVTPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N6O3P.C24H31N6O2P.C23H29N6O3P.C23H31N6O3P/c1-15-14-25-22-21(15)23(26-17-5-4-6-17)29-24(28-22)27-19-8-7-18(13-20(19)33-3)34(32)11-9-30(10-12-34)16(2)31;1-15-14-25-22-21(15)23(26-16-3-4-16)29-24(28-22)27-19-8-7-18(13-20(19)32-2)33(31)11-9-30(10-12-33)17-5-6-17;1-14-13-24-21-20(14)22(25-16-4-5-16)28-23(27-21)26-18-7-6-17(12-19(18)32-3)33(31)10-8-29(9-11-33)15(2)30;1-14(2)25-22-20-15(3)13-24-21(20)27-23(28-22)26-18-7-6-17(12-19(18)32-5)33(31)10-8-29(9-11-33)16(4)30/h7-8,13-14,17H,4-6,9-12H2,1-3H3,(H3,25,26,27,28,29);7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H3,25,26,27,28,29);6-7,12-13,16H,4-5,8-11H2,1-3H3,(H3,24,25,26,27,28);6-7,12-14H,8-11H2,1-5H3,(H3,24,25,26,27,28).

What are the key properties of 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone?

1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone has a molecular weight of 1888.06 g/mol, XLogP of 15.03, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;1-[4-[4-[[4-(cyclopropylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone;4-N-cyclopropyl-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[4-[3-methoxy-4-[[5-methyl-4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone is sourced from PubChem (CID 164974541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).