3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide

C24H33Cl2N7O — CID 11997695

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H33Cl2N7O/c1-3-18-15-32(23-21(26)29-20(22(27)30-23)24(34)28-2)12-13-33(18)19-8-10-31(11-9-19)14-16-4-6-17(25)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,27,30)(H,28,34)/t18-/m0/s1
InChIKeyMDFCAWQCJRVYFH-SFHVURJKSA-N
MW506.48 g/mol
LogP3.29
Rot. Bonds6

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 11997695) has the molecular formula C24H33Cl2N7O and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
PubChem CID11997695
Molecular FormulaC24H33Cl2N7O
Molecular Weight506.48 g/mol
Exact Mass505.21
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H33Cl2N7O/c1-3-18-15-32(23-21(26)29-20(22(27)30-23)24(34)28-2)12-13-33(18)19-8-10-31(11-9-19)14-16-4-6-17(25)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,27,30)(H,28,34)/t18-/m0/s1
InChIKeyMDFCAWQCJRVYFH-SFHVURJKSA-N
XLogP3.29
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (CID 11997695) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The InChIKey is MDFCAWQCJRVYFH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33Cl2N7O/c1-3-18-15-32(23-21(26)29-20(22(27)30-23)24(34)28-2)12-13-33(18)19-8-10-31(11-9-19)14-16-4-6-17(25)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,27,30)(H,28,34)/t18-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11997695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).