(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H29ClN7O3P — CID 153449090

About (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 153449090) has the molecular formula C23H29ClN7O3P and a molecular weight of 517.96 g/mol. Its IUPAC name is (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 153449090
• Molecular Formula: C23H29ClN7O3P
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.18
• IUPAC Name: (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1nc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1
• InChI: InChI=1S/C23H29ClN7O3P/c1-31-7-9-35(33,10-8-31)17-6-5-16(22(28-17)34-2)27-23-26-12-15(24)21(30-23)29-19-14-4-3-13(11-14)18(19)20(25)32/h3-6,12-14,18-19H,7-11H2,1-2H3,(H2,25,32)(H2,26,27,29,30)/t13?,14?,18-,19+/m1/s1
• InChIKey: CDRZGACQFOFOCT-AREIWFIDSA-N
• XLogP: 2.30
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 153449090) is (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1nc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.

What is the InChIKey of (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CDRZGACQFOFOCT-AREIWFIDSA-N. The full InChI is InChI=1S/C23H29ClN7O3P/c1-31-7-9-35(33,10-8-31)17-6-5-16(22(28-17)34-2)27-23-26-12-15(24)21(30-23)29-19-14-4-3-13(11-14)18(19)20(25)32/h3-6,12-14,18-19H,7-11H2,1-2H3,(H2,25,32)(H2,26,27,29,30)/t13?,14?,18-,19+/m1/s1.

What are the key properties of (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 153449090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).