5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

C26H35ClN8O2 — CID 57397856

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H35ClN8O2/c1-3-18-15-34(24-16(2)30-21(14-29-24)25(36)31-17-4-5-17)12-13-35(18)19-8-10-33(11-9-19)26(37)20-6-7-22(27)32-23(20)28/h6-7,14,17-19H,3-5,8-13,15H2,1-2H3,(H2,28,32)(H,31,36)/t18-/m0/s1
InChIKeyYTEAELCTVXTNJX-SFHVURJKSA-N
MW527.07 g/mol
LogP2.51
Rot. Bonds6

About 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (PubChem CID 57397856) has the molecular formula C26H35ClN8O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
PubChem CID57397856
Molecular FormulaC26H35ClN8O2
Molecular Weight527.07 g/mol
Exact Mass526.26
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H35ClN8O2/c1-3-18-15-34(24-16(2)30-21(14-29-24)25(36)31-17-4-5-17)12-13-35(18)19-8-10-33(11-9-19)26(37)20-6-7-22(27)32-23(20)28/h6-7,14,17-19H,3-5,8-13,15H2,1-2H3,(H2,28,32)(H,31,36)/t18-/m0/s1
InChIKeyYTEAELCTVXTNJX-SFHVURJKSA-N
XLogP2.51
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (CID 57397856) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-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]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)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]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
The InChIKey is YTEAELCTVXTNJX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35ClN8O2/c1-3-18-15-34(24-16(2)30-21(14-29-24)25(36)31-17-4-5-17)12-13-35(18)19-8-10-33(11-9-19)26(37)20-6-7-22(27)32-23(20)28/h6-7,14,17-19H,3-5,8-13,15H2,1-2H3,(H2,28,32)(H,31,36)/t18-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 57397856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).