cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C18H22ClFN6O — CID 126687224

About cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 126687224) has the molecular formula C18H22ClFN6O and a molecular weight of 392.87 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 126687224
• Molecular Formula: C18H22ClFN6O
• Molecular Weight: 392.87 g/mol
• Exact Mass: 392.15
• IUPAC Name: cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: C[C@]1(O)CCCC[C@@H]1Nc1nc(C2=CN(N)C3NC=C(Cl)C=C23)ncc1F
• InChI: InChI=1S/C18H22ClFN6O/c1-18(27)5-3-2-4-14(18)24-16-13(20)8-22-15(25-16)12-9-26(21)17-11(12)6-10(19)7-23-17/h6-9,14,17,23,27H,2-5,21H2,1H3,(H,22,24,25)/t14-,17?,18-/m0/s1
• InChIKey: OJAARNUEXHWANH-HRWMIKOJSA-N
• XLogP: 2.19
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.87
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 126687224) is cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is C[C@]1(O)CCCC[C@@H]1Nc1nc(C2=CN(N)C3NC=C(Cl)C=C23)ncc1F.

What is the InChIKey of cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is OJAARNUEXHWANH-HRWMIKOJSA-N. The full InChI is InChI=1S/C18H22ClFN6O/c1-18(27)5-3-2-4-14(18)24-16-13(20)8-22-15(25-16)12-9-26(21)17-11(12)6-10(19)7-23-17/h6-9,14,17,23,27H,2-5,21H2,1H3,(H,22,24,25)/t14-,17?,18-/m0/s1.

What are the key properties of cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 392.87 g/mol, XLogP of 2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 126687224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).