N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide

C29H35FN12O2 — CID 168853524

About N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide (PubChem CID 168853524) has the molecular formula C29H35FN12O2 and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
• PubChem CID: 168853524
• Molecular Formula: C29H35FN12O2
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
• SMILES: CCCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)N[C@@H](C)c4cnc(-n5cc(F)cn5)cn4)CC3)nc21
• InChI: InChI=1S/C29H35FN12O2/c1-5-10-41-27-21(13-34-41)26(36-23-11-17(2)39-40-23)37-25(38-27)19-6-8-29(44-4,9-7-19)28(43)35-18(3)22-14-32-24(15-31-22)42-16-20(30)12-33-42/h11-16,18-19H,5-10H2,1-4H3,(H,35,43)(H2,36,37,38,39,40)/t18-,19?,29?/m0/s1
• InChIKey: RPFBHMQRXKFIRH-PYJILBCDSA-N
• XLogP: 4.05
• TPSA: 166.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide (CID 168853524) is N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide is CCCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)N[C@@H](C)c4cnc(-n5cc(F)cn5)cn4)CC3)nc21.

What is the InChIKey of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide?

The InChIKey is RPFBHMQRXKFIRH-PYJILBCDSA-N. The full InChI is InChI=1S/C29H35FN12O2/c1-5-10-41-27-21(13-34-41)26(36-23-11-17(2)39-40-23)37-25(38-27)19-6-8-29(44-4,9-7-19)28(43)35-18(3)22-14-32-24(15-31-22)42-16-20(30)12-33-42/h11-16,18-19H,5-10H2,1-4H3,(H,35,43)(H2,36,37,38,39,40)/t18-,19?,29?/m0/s1.

What are the key properties of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide?

N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 168853524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).