N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine

C26H27N9 — CID 117078708

IUPACN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
SMILESCc1n[nH]c(C)c1-c1cncc(-c2ccnc(Nc3ccc(-n4cnc(C(C)(C)C)n4)cc3)n2)c1
InChIInChI=1S/C26H27N9/c1-16-23(17(2)33-32-16)19-12-18(13-27-14-19)22-10-11-28-25(31-22)30-20-6-8-21(9-7-20)35-15-29-24(34-35)26(3,4)5/h6-15H,1-5H3,(H,32,33)(H,28,30,31)
InChIKeyBDAXTOULGHLMRB-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.17
Rot. Bonds5

About N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 117078708) has the molecular formula C26H27N9 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
PubChem CID117078708
Molecular FormulaC26H27N9
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
SMILESCc1n[nH]c(C)c1-c1cncc(-c2ccnc(Nc3ccc(-n4cnc(C(C)(C)C)n4)cc3)n2)c1
InChIInChI=1S/C26H27N9/c1-16-23(17(2)33-32-16)19-12-18(13-27-14-19)22-10-11-28-25(31-22)30-20-6-8-21(9-7-20)35-15-29-24(34-35)26(3,4)5/h6-15H,1-5H3,(H,32,33)(H,28,30,31)
InChIKeyBDAXTOULGHLMRB-UHFFFAOYSA-N
XLogP5.17
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077925
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078067
4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078200
7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078265
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 59588104
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078762
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine (CID 117078708) is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine is Cc1n[nH]c(C)c1-c1cncc(-c2ccnc(Nc3ccc(-n4cnc(C(C)(C)C)n4)cc3)n2)c1.
What is the InChIKey of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is BDAXTOULGHLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9/c1-16-23(17(2)33-32-16)19-12-18(13-27-14-19)22-10-11-28-25(31-22)30-20-6-8-21(9-7-20)35-15-29-24(34-35)26(3,4)5/h6-15H,1-5H3,(H,32,33)(H,28,30,31).
What are the key properties of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 465.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 117078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).