N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine

C20H26ClN9 — CID 67777410

IUPACN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@H]3CCNc3nccnc3N3CN=CN3)CC2)nc1
InChIInChI=1S/C20H26ClN9/c21-16-10-26-20(27-11-16)29-7-2-14(3-8-29)17-9-15(17)1-4-23-18-19(25-6-5-24-18)30-13-22-12-28-30/h5-6,10-12,14-15,17H,1-4,7-9,13H2,(H,22,28)(H,23,24)/t15-,17-/m1/s1
InChIKeyMJDODBDTXJMOFW-NVXWUHKLSA-N
MW427.94 g/mol
LogP2.59
Rot. Bonds7

About N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine (PubChem CID 67777410) has the molecular formula C20H26ClN9 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine
PubChem CID67777410
Molecular FormulaC20H26ClN9
Molecular Weight427.94 g/mol
Exact Mass427.20
IUPAC NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine
SMILESClc1cnc(N2CCC([C@H]3C[C@H]3CCNc3nccnc3N3CN=CN3)CC2)nc1
InChIInChI=1S/C20H26ClN9/c21-16-10-26-20(27-11-16)29-7-2-14(3-8-29)17-9-15(17)1-4-23-18-19(25-6-5-24-18)30-13-22-12-28-30/h5-6,10-12,14-15,17H,1-4,7-9,13H2,(H,22,28)(H,23,24)/t15-,17-/m1/s1
InChIKeyMJDODBDTXJMOFW-NVXWUHKLSA-N
XLogP2.59
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
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]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine?
The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine (CID 67777410) is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-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]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine?
The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine is Clc1cnc(N2CCC([C@H]3C[C@H]3CCNc3nccnc3N3CN=CN3)CC2)nc1.
What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine?
The InChIKey is MJDODBDTXJMOFW-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H26ClN9/c21-16-10-26-20(27-11-16)29-7-2-14(3-8-29)17-9-15(17)1-4-23-18-19(25-6-5-24-18)30-13-22-12-28-30/h5-6,10-12,14-15,17H,1-4,7-9,13H2,(H,22,28)(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]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine?
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine has a molecular weight of 427.94 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 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]-3-(1,3-dihydro-1,2,4-triazol-2-yl)pyrazin-2-amine is sourced from PubChem (CID 67777410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).