2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine

C21H25ClFN5 — CID 122518670

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine (PubChem CID 122518670) has the molecular formula C21H25ClFN5 and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine
• PubChem CID: 122518670
• Molecular Formula: C21H25ClFN5
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.18
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C21H25ClFN5/c1-11(2)14-5-4-12(3)6-18(14)27-21-17(23)10-26-20(28-21)16-9-25-19-15(16)7-13(22)8-24-19/h7-12,14,18H,4-6H2,1-3H3,(H,24,25)(H,26,27,28)/t12-,14?,18-/m1/s1
• InChIKey: LWEPJGKPWACHGU-NMVBYFEMSA-N
• XLogP: 5.69
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine (CID 122518670) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine is CC(C)C1CC[C@@H](C)C[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine?

The InChIKey is LWEPJGKPWACHGU-NMVBYFEMSA-N. The full InChI is InChI=1S/C21H25ClFN5/c1-11(2)14-5-4-12(3)6-18(14)27-21-17(23)10-26-20(28-21)16-9-25-19-15(16)7-13(22)8-24-19/h7-12,14,18H,4-6H2,1-3H3,(H,24,25)(H,26,27,28)/t12-,14?,18-/m1/s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine has a molecular weight of 401.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 122518670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).