[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

C24H31N9O2 — CID 16664854

About [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 16664854) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 16664854
• Molecular Formula: C24H31N9O2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.26
• IUPAC Name: [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O
• InChI: InChI=1S/C24H31N9O2/c1-15(24(2,3)35)27-20-16-12-18(22(34)32-10-8-30(4)9-11-32)31(5)21(16)29-23(28-20)33-14-26-17-6-7-25-13-19(17)33/h6-7,12-15,35H,8-11H2,1-5H3,(H,27,28,29)/t15-/m0/s1
• InChIKey: OOFLZIIXCQFQOK-HNNXBMFYSA-N
• XLogP: 1.66
• TPSA: 117.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 16664854) is [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O.

What is the InChIKey of [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is OOFLZIIXCQFQOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31N9O2/c1-15(24(2,3)35)27-20-16-12-18(22(34)32-10-8-30(4)9-11-32)31(5)21(16)29-23(28-20)33-14-26-17-6-7-25-13-19(17)33/h6-7,12-15,35H,8-11H2,1-5H3,(H,27,28,29)/t15-/m0/s1.

What are the key properties of [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 477.57 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-2-imidazo[4,5-c]pyridin-3-yl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 16664854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).