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

C28H40ClN9O2 — CID 88983277

IUPAC3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-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(N)cc2)CC1
InChIInChI=1S/C28H40ClN9O2/c1-3-20-17-37(14-15-38(20)21-8-12-36(13-9-21)16-18-4-6-19(30)7-5-18)26-24(29)33-23(25(31)34-26)27(39)32-22-10-11-35(2)28(22)40/h4-7,20-22H,3,8-17,30H2,1-2H3,(H2,31,34)(H,32,39)/t20-,22-/m0/s1
InChIKeyURQXXZOIUGPBQH-UNMCSNQZSA-N
MW570.14 g/mol
LogP1.82
Rot. Bonds7

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

3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 88983277) has the molecular formula C28H40ClN9O2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID88983277
Molecular FormulaC28H40ClN9O2
Molecular Weight570.14 g/mol
Exact Mass569.30
IUPAC Name3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-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(N)cc2)CC1
InChIInChI=1S/C28H40ClN9O2/c1-3-20-17-37(14-15-38(20)21-8-12-36(13-9-21)16-18-4-6-19(30)7-5-18)26-24(29)33-23(25(31)34-26)27(39)32-22-10-11-35(2)28(22)40/h4-7,20-22H,3,8-17,30H2,1-2H3,(H2,31,34)(H,32,39)/t20-,22-/m0/s1
InChIKeyURQXXZOIUGPBQH-UNMCSNQZSA-N
XLogP1.82
TPSA136.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide (CID 88983277) is 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-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(N)cc2)CC1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is URQXXZOIUGPBQH-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H40ClN9O2/c1-3-20-17-37(14-15-38(20)21-8-12-36(13-9-21)16-18-4-6-19(30)7-5-18)26-24(29)33-23(25(31)34-26)27(39)32-22-10-11-35(2)28(22)40/h4-7,20-22H,3,8-17,30H2,1-2H3,(H2,31,34)(H,32,39)/t20-,22-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 570.14 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88983277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).