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

C24H33Cl2N9O3 — CID 57397854

IUPAC3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H33Cl2N9O3/c1-2-14-13-34(22-19(26)31-18(21(28)32-22)23(37)29-7-12-36)10-11-35(14)15-5-8-33(9-6-15)24(38)16-3-4-17(25)30-20(16)27/h3-4,14-15,36H,2,5-13H2,1H3,(H2,27,30)(H2,28,32)(H,29,37)/t14-/m0/s1
InChIKeyAQQKZOGAQKRTLT-AWEZNQCLSA-N
MW566.49 g/mol
LogP1.27
Rot. Bonds7

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

3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 57397854) has the molecular formula C24H33Cl2N9O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID57397854
Molecular FormulaC24H33Cl2N9O3
Molecular Weight566.49 g/mol
Exact Mass565.21
IUPAC Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H33Cl2N9O3/c1-2-14-13-34(22-19(26)31-18(21(28)32-22)23(37)29-7-12-36)10-11-35(14)15-5-8-33(9-6-15)24(38)16-3-4-17(25)30-20(16)27/h3-4,14-15,36H,2,5-13H2,1H3,(H2,27,30)(H2,28,32)(H,29,37)/t14-/m0/s1
InChIKeyAQQKZOGAQKRTLT-AWEZNQCLSA-N
XLogP1.27
TPSA166.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 57397854) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is AQQKZOGAQKRTLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H33Cl2N9O3/c1-2-14-13-34(22-19(26)31-18(21(28)32-22)23(37)29-7-12-36)10-11-35(14)15-5-8-33(9-6-15)24(38)16-3-4-17(25)30-20(16)27/h3-4,14-15,36H,2,5-13H2,1H3,(H2,27,30)(H2,28,32)(H,29,37)/t14-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 566.49 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).