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

C26H35Cl2N9O4 — CID 58767425

IUPAC3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3COCC3O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H35Cl2N9O4/c1-2-14-11-36(24-21(28)33-20(23(30)34-24)25(39)31-17-12-41-13-18(17)38)9-10-37(14)15-5-7-35(8-6-15)26(40)16-3-4-19(27)32-22(16)29/h3-4,14-15,17-18,38H,2,5-13H2,1H3,(H2,29,32)(H2,30,34)(H,31,39)/t14-,17?,18?/m0/s1
InChIKeyLTBNJJGWLWPGSB-NNGSBXSVSA-N
MW608.53 g/mol
LogP1.04
Rot. Bonds6

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide (PubChem CID 58767425) has the molecular formula C26H35Cl2N9O4 and a molecular weight of 608.53 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-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide
PubChem CID58767425
Molecular FormulaC26H35Cl2N9O4
Molecular Weight608.53 g/mol
Exact Mass607.22
IUPAC Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC3COCC3O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H35Cl2N9O4/c1-2-14-11-36(24-21(28)33-20(23(30)34-24)25(39)31-17-12-41-13-18(17)38)9-10-37(14)15-5-7-35(8-6-15)26(40)16-3-4-19(27)32-22(16)29/h3-4,14-15,17-18,38H,2,5-13H2,1H3,(H2,29,32)(H2,30,34)(H,31,39)/t14-,17?,18?/m0/s1
InChIKeyLTBNJJGWLWPGSB-NNGSBXSVSA-N
XLogP1.04
TPSA176.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide (CID 58767425) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC3COCC3O)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide?
The InChIKey is LTBNJJGWLWPGSB-NNGSBXSVSA-N. The full InChI is InChI=1S/C26H35Cl2N9O4/c1-2-14-11-36(24-21(28)33-20(23(30)34-24)25(39)31-17-12-41-13-18(17)38)9-10-37(14)15-5-7-35(8-6-15)26(40)16-3-4-19(27)32-22(16)29/h3-4,14-15,17-18,38H,2,5-13H2,1H3,(H2,29,32)(H2,30,34)(H,31,39)/t14-,17?,18?/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-(4-hydroxyoxolan-3-yl)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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide has a molecular weight of 608.53 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 11 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-(4-hydroxyoxolan-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).