5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide

C25H34Cl2N8O3 — CID 57392575

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H34Cl2N8O3/c1-3-16-14-34(23-21(27)31-19(13-29-23)24(37)30-12-15(2)36)10-11-35(16)17-6-8-33(9-7-17)25(38)18-4-5-20(26)32-22(18)28/h4-5,13,15-17,36H,3,6-12,14H2,1-2H3,(H2,28,32)(H,30,37)/t15-,16+/m1/s1
InChIKeyWZCRIIBEXZDQBB-CVEARBPZSA-N
MW565.51 g/mol
LogP2.08
Rot. Bonds7

About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide (PubChem CID 57392575) has the molecular formula C25H34Cl2N8O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
PubChem CID57392575
Molecular FormulaC25H34Cl2N8O3
Molecular Weight565.51 g/mol
Exact Mass564.21
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H34Cl2N8O3/c1-3-16-14-34(23-21(27)31-19(13-29-23)24(37)30-12-15(2)36)10-11-35(16)17-6-8-33(9-7-17)25(38)18-4-5-20(26)32-22(18)28/h4-5,13,15-17,36H,3,6-12,14H2,1-2H3,(H2,28,32)(H,30,37)/t15-,16+/m1/s1
InChIKeyWZCRIIBEXZDQBB-CVEARBPZSA-N
XLogP2.08
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide (CID 57392575) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The InChIKey is WZCRIIBEXZDQBB-CVEARBPZSA-N. The full InChI is InChI=1S/C25H34Cl2N8O3/c1-3-16-14-34(23-21(27)31-19(13-29-23)24(37)30-12-15(2)36)10-11-35(16)17-6-8-33(9-7-17)25(38)18-4-5-20(26)32-22(18)28/h4-5,13,15-17,36H,3,6-12,14H2,1-2H3,(H2,28,32)(H,30,37)/t15-,16+/m1/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 57392575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).