5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine

C34H31N9 — CID 11513128

IUPAC5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2cnc(Nc3ccccn3)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C34H31N9/c1-2-8-25(9-3-1)28-22-37-34(38-30-11-5-7-19-36-30)39-31(28)26-14-12-24(13-15-26)23-43-20-16-27(17-21-43)32-40-33(42-41-32)29-10-4-6-18-35-29/h1-15,18-19,22,27H,16-17,20-21,23H2,(H,40,41,42)(H,36,37,38,39)
InChIKeySPTOPHIGEINWCH-UHFFFAOYSA-N
MW565.69 g/mol
LogP6.51
Rot. Bonds8

About 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine

5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine (PubChem CID 11513128) has the molecular formula C34H31N9 and a molecular weight of 565.69 g/mol. Its IUPAC name is 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine
PubChem CID11513128
Molecular FormulaC34H31N9
Molecular Weight565.69 g/mol
Exact Mass565.27
IUPAC Name5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2cnc(Nc3ccccn3)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C34H31N9/c1-2-8-25(9-3-1)28-22-37-34(38-30-11-5-7-19-36-30)39-31(28)26-14-12-24(13-15-26)23-43-20-16-27(17-21-43)32-40-33(42-41-32)29-10-4-6-18-35-29/h1-15,18-19,22,27H,16-17,20-21,23H2,(H,40,41,42)(H,36,37,38,39)
InChIKeySPTOPHIGEINWCH-UHFFFAOYSA-N
XLogP6.51
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine (CID 11513128) is 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine is c1ccc(-c2cnc(Nc3ccccn3)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.
What is the InChIKey of 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is SPTOPHIGEINWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N9/c1-2-8-25(9-3-1)28-22-37-34(38-30-11-5-7-19-36-30)39-31(28)26-14-12-24(13-15-26)23-43-20-16-27(17-21-43)32-40-33(42-41-32)29-10-4-6-18-35-29/h1-15,18-19,22,27H,16-17,20-21,23H2,(H,40,41,42)(H,36,37,38,39).
What are the key properties of 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine?
5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 565.69 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11513128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).