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

C20H24ClN9 — CID 50939794

IUPACN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@H]3CCNc3cnc(-n4cncn4)cn3)CC2)nc1
InChIInChI=1S/C20H24ClN9/c21-16-8-26-20(27-9-16)29-5-2-14(3-6-29)17-7-15(17)1-4-23-18-10-25-19(11-24-18)30-13-22-12-28-30/h8-15,17H,1-7H2,(H,23,24)/t15-,17-/m1/s1
InChIKeyNXWRHPICAKKODF-NVXWUHKLSA-N
MW425.93 g/mol
LogP2.86
Rot. Bonds7

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

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine (PubChem CID 50939794) has the molecular formula C20H24ClN9 and a molecular weight of 425.93 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine
PubChem CID50939794
Molecular FormulaC20H24ClN9
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@H]3CCNc3cnc(-n4cncn4)cn3)CC2)nc1
InChIInChI=1S/C20H24ClN9/c21-16-8-26-20(27-9-16)29-5-2-14(3-6-29)17-7-15(17)1-4-23-18-10-25-19(11-24-18)30-13-22-12-28-30/h8-15,17H,1-7H2,(H,23,24)/t15-,17-/m1/s1
InChIKeyNXWRHPICAKKODF-NVXWUHKLSA-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-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine?
The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine (CID 50939794) is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine.
What is the SMILES notation for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine?
The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine is Clc1cnc(N2CCC([C@H]3C[C@H]3CCNc3cnc(-n4cncn4)cn3)CC2)nc1.
What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine?
The InChIKey is NXWRHPICAKKODF-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H24ClN9/c21-16-8-26-20(27-9-16)29-5-2-14(3-6-29)17-7-15(17)1-4-23-18-10-25-19(11-24-18)30-13-22-12-28-30/h8-15,17H,1-7H2,(H,23,24)/t15-,17-/m1/s1.
What are the key properties of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine?
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-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-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-(1,2,4-triazol-1-yl)pyrazin-2-amine is sourced from PubChem (CID 50939794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).