5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C26H28ClFN8 — CID 58254950

IUPAC5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H28ClFN8/c1-16-11-23(31-26-30-14-21(27)25(33-26)32-24-12-17(2)34-35-24)22(28)13-20(16)18-6-9-36(10-7-18)15-19-5-3-4-8-29-19/h3-5,8,11-14,18H,6-7,9-10,15H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyRBEHUBPLEKWBNK-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.87
Rot. Bonds7

About 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 58254950) has the molecular formula C26H28ClFN8 and a molecular weight of 507.02 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID58254950
Molecular FormulaC26H28ClFN8
Molecular Weight507.02 g/mol
Exact Mass506.21
IUPAC Name5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H28ClFN8/c1-16-11-23(31-26-30-14-21(27)25(33-26)32-24-12-17(2)34-35-24)22(28)13-20(16)18-6-9-36(10-7-18)15-19-5-3-4-8-29-19/h3-5,8,11-14,18H,6-7,9-10,15H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyRBEHUBPLEKWBNK-UHFFFAOYSA-N
XLogP5.87
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 58254950) is 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5ccccn5)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is RBEHUBPLEKWBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8/c1-16-11-23(31-26-30-14-21(27)25(33-26)32-24-12-17(2)34-35-24)22(28)13-20(16)18-6-9-36(10-7-18)15-19-5-3-4-8-29-19/h3-5,8,11-14,18H,6-7,9-10,15H2,1-2H3,(H3,30,31,32,33,34,35).
What are the key properties of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 507.02 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58254950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).