(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide

C25H31N7O3S — CID 155589835

IUPAC(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(C3C=CC=CC3)s2)nc(C)n1
InChIInChI=1S/C25H31N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-8,14-15,18-19H,1,9-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t18?,19-/m0/s1
InChIKeyJKKWRXUQKQNPMB-GGYWPGCISA-N
MW509.64 g/mol
LogP2.41
Rot. Bonds9

About (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide

(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 155589835) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID155589835
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(C3C=CC=CC3)s2)nc(C)n1
InChIInChI=1S/C25H31N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-8,14-15,18-19H,1,9-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t18?,19-/m0/s1
InChIKeyJKKWRXUQKQNPMB-GGYWPGCISA-N
XLogP2.41
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 89218577
tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589615
N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589624
tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate
CID 155589630
(2S)-2-(ethylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589638
(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide
CID 155589644
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
CID 155589654
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]morpholine-3-carboxamide
CID 155589664
N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide
CID 155589670
tert-butyl N-[(2S)-1-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155589710
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589738
(3S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-4-prop-2-enoylmorpholine-3-carboxamide
CID 155589741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide (CID 155589835) is (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(C3C=CC=CC3)s2)nc(C)n1.
What is the InChIKey of (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is JKKWRXUQKQNPMB-GGYWPGCISA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-8,14-15,18-19H,1,9-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t18?,19-/m0/s1.
What are the key properties of (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide?
(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 155589835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).