trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol

C19H22ClFN5O4P — CID 88589891

About trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol

trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol (PubChem CID 88589891) has the molecular formula C19H22ClFN5O4P and a molecular weight of 469.84 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol
• PubChem CID: 88589891
• Molecular Formula: C19H22ClFN5O4P
• Molecular Weight: 469.84 g/mol
• Exact Mass: 469.11
• IUPAC Name: trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol
• SMILES: COP(=O)(OC)[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C19H22ClFN5O4P/c1-29-31(28,30-2)19(27)5-3-4-12(7-19)25-18-15(21)10-24-17(26-18)14-9-23-16-13(14)6-11(20)8-22-16/h6,8-10,12,27H,3-5,7H2,1-2H3,(H,22,23)(H,24,25,26)/t12-,19+/m0/s1
• InChIKey: WAOWLKTXQFGFLU-HXPMCKFVSA-N
• XLogP: 4.34
• TPSA: 122.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.84
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol?

The IUPAC name of trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol (CID 88589891) is trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol.

What is the SMILES notation for trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol?

The canonical SMILES for trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol is COP(=O)(OC)[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol?

The InChIKey is WAOWLKTXQFGFLU-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H22ClFN5O4P/c1-29-31(28,30-2)19(27)5-3-4-12(7-19)25-18-15(21)10-24-17(26-18)14-9-23-16-13(14)6-11(20)8-22-16/h6,8-10,12,27H,3-5,7H2,1-2H3,(H,22,23)(H,24,25,26)/t12-,19+/m0/s1.

What are the key properties of trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol?

trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol has a molecular weight of 469.84 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol is sourced from PubChem (CID 88589891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).