3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C23H29N9 — CID 175831639

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ccncn1
InChIInChI=1S/C23H29N9/c24-22-28-23(29-32(22)21-7-8-25-15-26-21)27-18-3-5-19(6-4-18)30-9-11-31(12-10-30)20-14-16-1-2-17(20)13-16/h3-8,15-17,20H,1-2,9-14H2,(H3,24,27,28,29)
InChIKeyPMSKQXWWRXMNGN-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.69
Rot. Bonds5

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 175831639) has the molecular formula C23H29N9 and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID175831639
Molecular FormulaC23H29N9
Molecular Weight431.55 g/mol
Exact Mass431.25
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ccncn1
InChIInChI=1S/C23H29N9/c24-22-28-23(29-32(22)21-7-8-25-15-26-21)27-18-3-5-19(6-4-18)30-9-11-31(12-10-30)20-14-16-1-2-17(20)13-16/h3-8,15-17,20H,1-2,9-14H2,(H3,24,27,28,29)
InChIKeyPMSKQXWWRXMNGN-UHFFFAOYSA-N
XLogP2.69
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 175831639) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ccncn1.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is PMSKQXWWRXMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9/c24-22-28-23(29-32(22)21-7-8-25-15-26-21)27-18-3-5-19(6-4-18)30-9-11-31(12-10-30)20-14-16-1-2-17(20)13-16/h3-8,15-17,20H,1-2,9-14H2,(H3,24,27,28,29).
What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 431.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 175831639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).