6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C14H14ClFN8 — CID 88850918

About 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 88850918) has the molecular formula C14H14ClFN8 and a molecular weight of 348.77 g/mol. Its IUPAC name is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 88850918
• Molecular Formula: C14H14ClFN8
• Molecular Weight: 348.77 g/mol
• Exact Mass: 348.10
• IUPAC Name: 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(N(c2nc(N)cc(Cl)n2)[C@@H](C)c2ncc(F)cn2)n[nH]1
• InChI: InChI=1S/C14H14ClFN8/c1-7-3-12(23-22-7)24(14-20-10(15)4-11(17)21-14)8(2)13-18-5-9(16)6-19-13/h3-6,8H,1-2H3,(H,22,23)(H2,17,20,21)/t8-/m0/s1
• InChIKey: XLNUBTGLCMHDTD-QMMMGPOBSA-N
• XLogP: 2.57
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.77
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 88850918) is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(N(c2nc(N)cc(Cl)n2)[C@@H](C)c2ncc(F)cn2)n[nH]1.

What is the InChIKey of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is XLNUBTGLCMHDTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClFN8/c1-7-3-12(23-22-7)24(14-20-10(15)4-11(17)21-14)8(2)13-18-5-9(16)6-19-13/h3-6,8H,1-2H3,(H,22,23)(H2,17,20,21)/t8-/m0/s1.

What are the key properties of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 348.77 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 88850918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).