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

C25H35Cl2N7O2 — CID 11995910

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35Cl2N7O2/c1-3-18-14-33(24-22(27)30-21(23(28)31-24)25(36)29-2)12-13-34(18)19-8-10-32(11-9-19)20(15-35)16-4-6-17(26)7-5-16/h4-7,18-20,35H,3,8-15H2,1-2H3,(H2,28,31)(H,29,36)/t18-,20?/m0/s1
InChIKeySRMFFRNZHQZMRF-LROBGIAVSA-N
MW536.51 g/mol
LogP2.82
Rot. Bonds7

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

3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 11995910) has the molecular formula C25H35Cl2N7O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
PubChem CID11995910
Molecular FormulaC25H35Cl2N7O2
Molecular Weight536.51 g/mol
Exact Mass535.22
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35Cl2N7O2/c1-3-18-14-33(24-22(27)30-21(23(28)31-24)25(36)29-2)12-13-34(18)19-8-10-32(11-9-19)20(15-35)16-4-6-17(26)7-5-16/h4-7,18-20,35H,3,8-15H2,1-2H3,(H2,28,31)(H,29,36)/t18-,20?/m0/s1
InChIKeySRMFFRNZHQZMRF-LROBGIAVSA-N
XLogP2.82
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (CID 11995910) is 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]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-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The InChIKey is SRMFFRNZHQZMRF-LROBGIAVSA-N. The full InChI is InChI=1S/C25H35Cl2N7O2/c1-3-18-14-33(24-22(27)30-21(23(28)31-24)25(36)29-2)12-13-34(18)19-8-10-32(11-9-19)20(15-35)16-4-6-17(26)7-5-16/h4-7,18-20,35H,3,8-15H2,1-2H3,(H2,28,31)(H,29,36)/t18-,20?/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).