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

C26H30ClN9 — CID 58255060

IUPAC5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cnccn5)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C26H30ClN9/c1-16-11-23(31-26-30-14-22(27)25(33-26)32-24-12-18(3)34-35-24)17(2)10-21(16)19-4-8-36(9-5-19)15-20-13-28-6-7-29-20/h6-7,10-14,19H,4-5,8-9,15H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyAIZSSMCEQULHHO-UHFFFAOYSA-N
MW504.04 g/mol
LogP5.44
Rot. Bonds7

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

5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 58255060) has the molecular formula C26H30ClN9 and a molecular weight of 504.04 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-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-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID58255060
Molecular FormulaC26H30ClN9
Molecular Weight504.04 g/mol
Exact Mass503.23
IUPAC Name5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(Cc5cnccn5)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C26H30ClN9/c1-16-11-23(31-26-30-14-22(27)25(33-26)32-24-12-18(3)34-35-24)17(2)10-21(16)19-4-8-36(9-5-19)15-20-13-28-6-7-29-20/h6-7,10-14,19H,4-5,8-9,15H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeyAIZSSMCEQULHHO-UHFFFAOYSA-N
XLogP5.44
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-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-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 58255060) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-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-[2,5-dimethyl-4-[1-(pyrazin-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-[2,5-dimethyl-4-[1-(pyrazin-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(Cc5cnccn5)CC4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is AIZSSMCEQULHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9/c1-16-11-23(31-26-30-14-22(27)25(33-26)32-24-12-18(3)34-35-24)17(2)10-21(16)19-4-8-36(9-5-19)15-20-13-28-6-7-29-20/h6-7,10-14,19H,4-5,8-9,15H2,1-3H3,(H3,30,31,32,33,34,35).
What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 504.04 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58255060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).