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

C27H34Cl2N12O2 — CID 149195465

IUPAC3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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](CCC)C2)nc1N)n1cccn1
InChIInChI=1S/C27H34Cl2N12O2/c1-2-4-17-15-39(24-21(29)35-20(23(31)36-24)25(42)37-27(32)41-10-3-9-33-41)13-14-40(17)16-7-11-38(12-8-16)26(43)18-5-6-19(28)34-22(18)30/h3,5-6,9-10,16-17H,2,4,7-8,11-15H2,1H3,(H2,30,34)(H2,31,36)(H2,32,37,42)/t17-/m0/s1
InChIKeyXDQVNSTWWRHFKL-KRWDZBQOSA-N
MW629.56 g/mol
LogP2.35
Rot. Bonds6

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide (PubChem CID 149195465) has the molecular formula C27H34Cl2N12O2 and a molecular weight of 629.56 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide
PubChem CID149195465
Molecular FormulaC27H34Cl2N12O2
Molecular Weight629.56 g/mol
Exact Mass628.23
IUPAC Name3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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](CCC)C2)nc1N)n1cccn1
InChIInChI=1S/C27H34Cl2N12O2/c1-2-4-17-15-39(24-21(29)35-20(23(31)36-24)25(42)37-27(32)41-10-3-9-33-41)13-14-40(17)16-7-11-38(12-8-16)26(43)18-5-6-19(28)34-22(18)30/h3,5-6,9-10,16-17H,2,4,7-8,11-15H2,1H3,(H2,30,34)(H2,31,36)(H2,32,37,42)/t17-/m0/s1
InChIKeyXDQVNSTWWRHFKL-KRWDZBQOSA-N
XLogP2.35
TPSA188.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 52.35
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'}

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

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Related Compounds

N-[3-(5-chloro-2-pyridinyl)-1-methylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329352
[4-[(2S)-4-[6-amino-3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
CID 11995700
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11997912
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propan-2-ylpyrazine-2-carboxamide
CID 57390765
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 11995702
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11997334
(2-amino-6-chloro-3-pyridinyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11997623
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
CID 57390764
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
CID 57392575
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 57394299
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 57394300
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 57396055

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-propylpiperazin-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-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide (CID 149195465) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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-propylpiperazin-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-propylpiperazin-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](CCC)C2)nc1N)n1cccn1.
What is the InChIKey of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide?
The InChIKey is XDQVNSTWWRHFKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H34Cl2N12O2/c1-2-4-17-15-39(24-21(29)35-20(23(31)36-24)25(42)37-27(32)41-10-3-9-33-41)13-14-40(17)16-7-11-38(12-8-16)26(43)18-5-6-19(28)34-22(18)30/h3,5-6,9-10,16-17H,2,4,7-8,11-15H2,1H3,(H2,30,34)(H2,31,36)(H2,32,37,42)/t17-/m0/s1.
What are the key properties of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-propylpiperazin-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-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide has a molecular weight of 629.56 g/mol, XLogP of 2.35, 6 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-propylpiperazin-1-yl]-6-chloro-N-(pyrazole-1-carboximidoyl)pyrazine-2-carboxamide is sourced from PubChem (CID 149195465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).