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

C26H32Cl2N12O — CID 11996877

IUPAC5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-c2nn[nH]n2)CC1
InChIInChI=1S/C26H32Cl2N12O/c1-3-18-14-39(25-22(28)30-21(23(29)31-25)26-35-32-15(2)41-26)10-11-40(18)19-6-8-38(9-7-19)13-16-4-5-17(27)12-20(16)24-33-36-37-34-24/h4-5,12,18-19H,3,6-11,13-14H2,1-2H3,(H2,29,31)(H,33,34,36,37)/t18-/m0/s1
InChIKeyHPYXRULUXVHAQV-SFHVURJKSA-N
MW599.53 g/mol
LogP3.47
Rot. Bonds7

About 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-(2H-tetrazol-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 11996877) has the molecular formula C26H32Cl2N12O and a molecular weight of 599.53 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
PubChem CID11996877
Molecular FormulaC26H32Cl2N12O
Molecular Weight599.53 g/mol
Exact Mass598.22
IUPAC Name5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-c2nn[nH]n2)CC1
InChIInChI=1S/C26H32Cl2N12O/c1-3-18-14-39(25-22(28)30-21(23(29)31-25)26-35-32-15(2)41-26)10-11-40(18)19-6-8-38(9-7-19)13-16-4-5-17(27)12-20(16)24-33-36-37-34-24/h4-5,12,18-19H,3,6-11,13-14H2,1-2H3,(H2,29,31)(H,33,34,36,37)/t18-/m0/s1
InChIKeyHPYXRULUXVHAQV-SFHVURJKSA-N
XLogP3.47
TPSA154.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine (CID 11996877) is 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-(2H-tetrazol-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-(2H-tetrazol-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-c2nn[nH]n2)CC1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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 HPYXRULUXVHAQV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32Cl2N12O/c1-3-18-14-39(25-22(28)30-21(23(29)31-25)26-35-32-15(2)41-26)10-11-40(18)19-6-8-38(9-7-19)13-16-4-5-17(27)12-20(16)24-33-36-37-34-24/h4-5,12,18-19H,3,6-11,13-14H2,1-2H3,(H2,29,31)(H,33,34,36,37)/t18-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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-(2H-tetrazol-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 599.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[[4-chloro-2-(2H-tetrazol-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 11996877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).