N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine

C20H24ClN9 — CID 77353787

IUPACN-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine
SMILESClc1cnc(N2CCC(C3CC3CCNc3cnc(-n4cncn4)nc3)CC2)nc1
InChIInChI=1S/C20H24ClN9/c21-16-8-24-19(25-9-16)29-5-2-14(3-6-29)18-7-15(18)1-4-23-17-10-26-20(27-11-17)30-13-22-12-28-30/h8-15,18,23H,1-7H2
InChIKeyPUZBVJCQZINMMO-UHFFFAOYSA-N
MW425.93 g/mol
LogP2.86
Rot. Bonds7

About N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine

N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine (PubChem CID 77353787) has the molecular formula C20H24ClN9 and a molecular weight of 425.93 g/mol. Its IUPAC name is N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine.

Molecular Properties

Compound NameN-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine
PubChem CID77353787
Molecular FormulaC20H24ClN9
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC NameN-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine
SMILESClc1cnc(N2CCC(C3CC3CCNc3cnc(-n4cncn4)nc3)CC2)nc1
InChIInChI=1S/C20H24ClN9/c21-16-8-24-19(25-9-16)29-5-2-14(3-6-29)18-7-15(18)1-4-23-17-10-26-20(27-11-17)30-13-22-12-28-30/h8-15,18,23H,1-7H2
InChIKeyPUZBVJCQZINMMO-UHFFFAOYSA-N
XLogP2.86
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine?
The IUPAC name of N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine (CID 77353787) is N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine.
What is the SMILES notation for N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine?
The canonical SMILES for N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine is Clc1cnc(N2CCC(C3CC3CCNc3cnc(-n4cncn4)nc3)CC2)nc1.
What is the InChIKey of N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine?
The InChIKey is PUZBVJCQZINMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN9/c21-16-8-24-19(25-9-16)29-5-2-14(3-6-29)18-7-15(18)1-4-23-17-10-26-20(27-11-17)30-13-22-12-28-30/h8-15,18,23H,1-7H2.
What are the key properties of N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine?
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine has a molecular weight of 425.93 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-amine is sourced from PubChem (CID 77353787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).