6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine

C23H32ClN11O — CID 11997622

IUPAC6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2cnc(N)nc2)CC1
InChIInChI=1S/C23H32ClN11O/c1-3-16-13-34(21-19(24)29-18(20(25)30-21)22-32-31-14(2)36-22)8-9-35(16)17-4-6-33(7-5-17)12-15-10-27-23(26)28-11-15/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,25,30)(H2,26,27,28)/t16-/m0/s1
InChIKeyQNCNSXPSYPQCRN-INIZCTEOSA-N
MW514.04 g/mol
LogP2.01
Rot. Bonds6

About 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine

6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (PubChem CID 11997622) has the molecular formula C23H32ClN11O and a molecular weight of 514.04 g/mol. Its IUPAC name is 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
PubChem CID11997622
Molecular FormulaC23H32ClN11O
Molecular Weight514.04 g/mol
Exact Mass513.25
IUPAC Name6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2cnc(N)nc2)CC1
InChIInChI=1S/C23H32ClN11O/c1-3-16-13-34(21-19(24)29-18(20(25)30-21)22-32-31-14(2)36-22)8-9-35(16)17-4-6-33(7-5-17)12-15-10-27-23(26)28-11-15/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,25,30)(H2,26,27,28)/t16-/m0/s1
InChIKeyQNCNSXPSYPQCRN-INIZCTEOSA-N
XLogP2.01
TPSA152.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The IUPAC name of 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (CID 11997622) is 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.
What is the SMILES notation for 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The canonical SMILES for 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2cnc(N)nc2)CC1.
What is the InChIKey of 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The InChIKey is QNCNSXPSYPQCRN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32ClN11O/c1-3-16-13-34(21-19(24)29-18(20(25)30-21)22-32-31-14(2)36-22)8-9-35(16)17-4-6-33(7-5-17)12-15-10-27-23(26)28-11-15/h10-11,16-17H,3-9,12-13H2,1-2H3,(H2,25,30)(H2,26,27,28)/t16-/m0/s1.
What are the key properties of 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine has a molecular weight of 514.04 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine is sourced from PubChem (CID 11997622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).