3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C24H29Cl2N9O2 — CID 58767421

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)n3ccnc23)CC1
InChIInChI=1S/C24H29Cl2N9O2/c1-2-14-13-33(23-19(26)30-18(21(28)36)20(27)31-23)11-12-34(14)15-5-8-32(9-6-15)24(37)16-3-4-17(25)35-10-7-29-22(16)35/h3-4,7,10,14-15H,2,5-6,8-9,11-13H2,1H3,(H2,27,31)(H2,28,36)/t14-/m0/s1
InChIKeyPNOZMSPUPAYXSR-AWEZNQCLSA-N
MW546.46 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58767421) has the molecular formula C24H29Cl2N9O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID58767421
Molecular FormulaC24H29Cl2N9O2
Molecular Weight546.46 g/mol
Exact Mass545.18
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)n3ccnc23)CC1
InChIInChI=1S/C24H29Cl2N9O2/c1-2-14-13-33(23-19(26)30-18(21(28)36)20(27)31-23)11-12-34(14)15-5-8-32(9-6-15)24(37)16-3-4-17(25)35-10-7-29-22(16)35/h3-4,7,10,14-15H,2,5-6,8-9,11-13H2,1H3,(H2,27,31)(H2,28,36)/t14-/m0/s1
InChIKeyPNOZMSPUPAYXSR-AWEZNQCLSA-N
XLogP2.32
TPSA138.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
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 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58767421) is 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)n3ccnc23)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is PNOZMSPUPAYXSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29Cl2N9O2/c1-2-14-13-33(23-19(26)30-18(21(28)36)20(27)31-23)11-12-34(14)15-5-8-32(9-6-15)24(37)16-3-4-17(25)35-10-7-29-22(16)35/h3-4,7,10,14-15H,2,5-6,8-9,11-13H2,1H3,(H2,27,31)(H2,28,36)/t14-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 546.46 g/mol, XLogP of 2.32, 5 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-(5-chloroimidazo[1,2-a]pyridine-8-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58767421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).