cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol

C24H28F2N6O2 — CID 158254377

About cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol

cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol (PubChem CID 158254377) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
• PubChem CID: 158254377
• Molecular Formula: C24H28F2N6O2
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.22
• IUPAC Name: cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
• SMILES: O[C@H]1CCCC[C@]1(O)CNc1ncnc(N(Cc2ccc(-n3cccn3)cc2F)C2CC2)c1F
• InChI: InChI=1S/C24H28F2N6O2/c25-19-12-18(32-11-3-10-30-32)6-5-16(19)13-31(17-7-8-17)23-21(26)22(28-15-29-23)27-14-24(34)9-2-1-4-20(24)33/h3,5-6,10-12,15,17,20,33-34H,1-2,4,7-9,13-14H2,(H,27,28,29)/t20-,24-/m0/s1
• InChIKey: GHCFBUGRWYVBHQ-RDPSFJRHSA-N
• XLogP: 3.19
• TPSA: 99.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?

The IUPAC name of cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol (CID 158254377) is cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol.

What is the SMILES notation for cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?

The canonical SMILES for cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol is O[C@H]1CCCC[C@]1(O)CNc1ncnc(N(Cc2ccc(-n3cccn3)cc2F)C2CC2)c1F.

What is the InChIKey of cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?

The InChIKey is GHCFBUGRWYVBHQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c25-19-12-18(32-11-3-10-30-32)6-5-16(19)13-31(17-7-8-17)23-21(26)22(28-15-29-23)27-14-24(34)9-2-1-4-20(24)33/h3,5-6,10-12,15,17,20,33-34H,1-2,4,7-9,13-14H2,(H,27,28,29)/t20-,24-/m0/s1.

What are the key properties of cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?

cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol has a molecular weight of 470.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol is sourced from PubChem (CID 158254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).