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

C27H34Cl2N12O — CID 11996880

IUPAC5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2-c2nnn(C)n2)CC1
InChIInChI=1S/C27H34Cl2N12O/c1-4-19-15-40(26-23(29)31-22(24(30)32-26)27-35-33-16(2)42-27)11-12-41(19)20-7-9-39(10-8-20)14-17-5-6-18(28)13-21(17)25-34-37-38(3)36-25/h5-6,13,19-20H,4,7-12,14-15H2,1-3H3,(H2,30,32)/t19-/m0/s1
InChIKeyHUFMGXZGLNUCFS-IBGZPJMESA-N
MW613.56 g/mol
LogP3.48
Rot. Bonds7

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

5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (PubChem CID 11996880) has the molecular formula C27H34Cl2N12O and a molecular weight of 613.56 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
PubChem CID11996880
Molecular FormulaC27H34Cl2N12O
Molecular Weight613.56 g/mol
Exact Mass612.24
IUPAC Name5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2-c2nnn(C)n2)CC1
InChIInChI=1S/C27H34Cl2N12O/c1-4-19-15-40(26-23(29)31-22(24(30)32-26)27-35-33-16(2)42-27)11-12-41(19)20-7-9-39(10-8-20)14-17-5-6-18(28)13-21(17)25-34-37-38(3)36-25/h5-6,13,19-20H,4,7-12,14-15H2,1-3H3,(H2,30,32)/t19-/m0/s1
InChIKeyHUFMGXZGLNUCFS-IBGZPJMESA-N
XLogP3.48
TPSA144.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (CID 11996880) is 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-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(Cc2ccc(Cl)cc2-c2nnn(C)n2)CC1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
The InChIKey is HUFMGXZGLNUCFS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34Cl2N12O/c1-4-19-15-40(26-23(29)31-22(24(30)32-26)27-35-33-16(2)42-27)11-12-41(19)20-7-9-39(10-8-20)14-17-5-6-18(28)13-21(17)25-34-37-38(3)36-25/h5-6,13,19-20H,4,7-12,14-15H2,1-3H3,(H2,30,32)/t19-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine?
5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine has a molecular weight of 613.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2-methyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine is sourced from PubChem (CID 11996880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).