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

C29H38ClN9O2 — CID 58830220

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)N[C@H]3CCN(C)C3=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H38ClN9O2/c1-3-21-18-38(27-25(30)34-24(26(32)35-27)28(40)33-23-10-11-36(2)29(23)41)14-15-39(21)22-8-12-37(13-9-22)17-20-6-4-19(16-31)5-7-20/h4-7,21-23H,3,8-15,17-18H2,1-2H3,(H2,32,35)(H,33,40)/t21-,23-/m0/s1
InChIKeyHHBKNSUQOZDPMY-GMAHTHKFSA-N
MW580.14 g/mol
LogP2.11
Rot. Bonds7

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

3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 58830220) has the molecular formula C29H38ClN9O2 and a molecular weight of 580.14 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID58830220
Molecular FormulaC29H38ClN9O2
Molecular Weight580.14 g/mol
Exact Mass579.28
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)N[C@H]3CCN(C)C3=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H38ClN9O2/c1-3-21-18-38(27-25(30)34-24(26(32)35-27)28(40)33-23-10-11-36(2)29(23)41)14-15-39(21)22-8-12-37(13-9-22)17-20-6-4-19(16-31)5-7-20/h4-7,21-23H,3,8-15,17-18H2,1-2H3,(H2,32,35)(H,33,40)/t21-,23-/m0/s1
InChIKeyHHBKNSUQOZDPMY-GMAHTHKFSA-N
XLogP2.11
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.14
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide (CID 58830220) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)N[C@H]3CCN(C)C3=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is HHBKNSUQOZDPMY-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H38ClN9O2/c1-3-21-18-38(27-25(30)34-24(26(32)35-27)28(40)33-23-10-11-36(2)29(23)41)14-15-39(21)22-8-12-37(13-9-22)17-20-6-4-19(16-31)5-7-20/h4-7,21-23H,3,8-15,17-18H2,1-2H3,(H2,32,35)(H,33,40)/t21-,23-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).