1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone

C23H31ClN6O3P+ — CID 155287298

About 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone

1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone (PubChem CID 155287298) has the molecular formula C23H31ClN6O3P+ and a molecular weight of 505.97 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone
• PubChem CID: 155287298
• Molecular Formula: C23H31ClN6O3P+
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone
• SMILES: COc1cc([P+]2(O)CCN(C(C)=O)CC2)ccc1Nc1nc(NCC(C)C)c2c(Cl)c[nH]c2n1
• InChI: InChI=1S/C23H31ClN6O3P/c1-14(2)12-25-21-20-17(24)13-26-22(20)29-23(28-21)27-18-6-5-16(11-19(18)33-4)34(32)9-7-30(8-10-34)15(3)31/h5-6,11,13-14,32H,7-10,12H2,1-4H3,(H3,25,26,27,28,29)/q+1
• InChIKey: UMPUXWBBQWPINW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone (CID 155287298) is 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone is COc1cc([P+]2(O)CCN(C(C)=O)CC2)ccc1Nc1nc(NCC(C)C)c2c(Cl)c[nH]c2n1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone?

The InChIKey is UMPUXWBBQWPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3P/c1-14(2)12-25-21-20-17(24)13-26-22(20)29-23(28-21)27-18-6-5-16(11-19(18)33-4)34(32)9-7-30(8-10-34)15(3)31/h5-6,11,13-14,32H,7-10,12H2,1-4H3,(H3,25,26,27,28,29)/q+1.

What are the key properties of 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone?

1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone has a molecular weight of 505.97 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone is sourced from PubChem (CID 155287298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).