2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine

C20H23ClFN7 — CID 122180041

IUPAC2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-n4cc(Cl)cn4)c3)ncc2F)C1
InChIInChI=1S/C20H23ClFN7/c1-28-7-3-4-14(12-28)9-23-19-18(22)11-24-20(27-19)26-16-5-2-6-17(8-16)29-13-15(21)10-25-29/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,26,27)/t14-/m0/s1
InChIKeyCNVNPWMWESGEBE-AWEZNQCLSA-N
MW415.90 g/mol
LogP3.95
Rot. Bonds6

About 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine

2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 122180041) has the molecular formula C20H23ClFN7 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID122180041
Molecular FormulaC20H23ClFN7
Molecular Weight415.90 g/mol
Exact Mass415.17
IUPAC Name2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-n4cc(Cl)cn4)c3)ncc2F)C1
InChIInChI=1S/C20H23ClFN7/c1-28-7-3-4-14(12-28)9-23-19-18(22)11-24-20(27-19)26-16-5-2-6-17(8-16)29-13-15(21)10-25-29/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,26,27)/t14-/m0/s1
InChIKeyCNVNPWMWESGEBE-AWEZNQCLSA-N
XLogP3.95
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine (CID 122180041) is 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine is CN1CCC[C@@H](CNc2nc(Nc3cccc(-n4cc(Cl)cn4)c3)ncc2F)C1.
What is the InChIKey of 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CNVNPWMWESGEBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClFN7/c1-28-7-3-4-14(12-28)9-23-19-18(22)11-24-20(27-19)26-16-5-2-6-17(8-16)29-13-15(21)10-25-29/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,26,27)/t14-/m0/s1.
What are the key properties of 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 415.90 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).