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

C26H32Cl2N12O2 — CID 140511741

IUPAC3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4ccc(Cl)nc4N)CC3)[C@@H](CC)C2)nc1N)n1cccn1
InChIInChI=1S/C26H32Cl2N12O2/c1-2-15-14-38(23-20(28)34-19(22(30)35-23)24(41)36-26(31)40-9-3-8-32-40)12-13-39(15)16-6-10-37(11-7-16)25(42)17-4-5-18(27)33-21(17)29/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H2,29,33)(H2,30,35)(H2,31,36,41)/t15-/m0/s1
InChIKeyRKMBZTOILBIYNI-HNNXBMFYSA-N
MW615.53 g/mol
LogP1.96
Rot. Bonds5

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide (PubChem CID 140511741) has the molecular formula C26H32Cl2N12O2 and a molecular weight of 615.53 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-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide
PubChem CID140511741
Molecular FormulaC26H32Cl2N12O2
Molecular Weight615.53 g/mol
Exact Mass614.21
IUPAC Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4ccc(Cl)nc4N)CC3)[C@@H](CC)C2)nc1N)n1cccn1
InChIInChI=1S/C26H32Cl2N12O2/c1-2-15-14-38(23-20(28)34-19(22(30)35-23)24(41)36-26(31)40-9-3-8-32-40)12-13-39(15)16-6-10-37(11-7-16)25(42)17-4-5-18(27)33-21(17)29/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H2,29,33)(H2,30,35)(H2,31,36,41)/t15-/m0/s1
InChIKeyRKMBZTOILBIYNI-HNNXBMFYSA-N
XLogP1.96
TPSA188.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide (CID 140511741) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide is [H]/N=C(/NC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4ccc(Cl)nc4N)CC3)[C@@H](CC)C2)nc1N)n1cccn1.
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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide?
The InChIKey is RKMBZTOILBIYNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H32Cl2N12O2/c1-2-15-14-38(23-20(28)34-19(22(30)35-23)24(41)36-26(31)40-9-3-8-32-40)12-13-39(15)16-6-10-37(11-7-16)25(42)17-4-5-18(27)33-21(17)29/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H2,29,33)(H2,30,35)(H2,31,36,41)/t15-/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-(pyrazole-1-carboximidoyl)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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide has a molecular weight of 615.53 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide is sourced from PubChem (CID 140511741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).