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

IUPAC6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(N(c2nc(N)cc(Cl)n2)[C@@H](C)c2ncc(F)cn2)n[nH]1
InChIInChI=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
InChIKeyXLNUBTGLCMHDTD-QMMMGPOBSA-N
MW348.77 g/mol
LogP2.57
Rot. Bonds4

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 Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID88850918
Molecular FormulaC14H14ClFN8
Molecular Weight348.77 g/mol
Exact Mass348.10
IUPAC Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(N(c2nc(N)cc(Cl)n2)[C@@H](C)c2ncc(F)cn2)n[nH]1
InChIInChI=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
InChIKeyXLNUBTGLCMHDTD-QMMMGPOBSA-N
XLogP2.57
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).