tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate

C26H35N5O5 — CID 167400712

IUPACtert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2)cc1OC
InChIInChI=1S/C26H35N5O5/c1-25(2,3)36-24(33)31-13-12-30(16-26(31,4)5)23(32)18(27)15-22-28-11-10-19(29-22)17-8-9-20(34-6)21(14-17)35-7/h8-11,14-15H,12-13,16,27H2,1-7H3/b18-15-
InChIKeyNDHPABRZQNPHKL-SDXDJHTJSA-N
MW497.60 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 167400712) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate
PubChem CID167400712
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nametert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2)cc1OC
InChIInChI=1S/C26H35N5O5/c1-25(2,3)36-24(33)31-13-12-30(16-26(31,4)5)23(32)18(27)15-22-28-11-10-19(29-22)17-8-9-20(34-6)21(14-17)35-7/h8-11,14-15H,12-13,16,27H2,1-7H3/b18-15-
InChIKeyNDHPABRZQNPHKL-SDXDJHTJSA-N
XLogP3.32
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-en-1-one
CID 167401035
tert-butyl 4-(6-cyclopropylpyridine-2-carbonyl)-2,2-dimethylpiperazine-1-carboxylate
CID 86688247
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate
CID 167401022
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
CID 163389446
tert-butyl 4-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
[3-amino-6-(3,4-dimethoxyphenyl)-2-pyridinyl]-morpholin-4-ylmethanone
CID 110171984
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 67607113
tert-butyl 7-(6-amino-4-methoxy-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138674727
1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate
CID 132598222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate (CID 167400712) is tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate is COc1ccc(-c2ccnc(/C=C(\N)C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)n2)cc1OC.
What is the InChIKey of tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is NDHPABRZQNPHKL-SDXDJHTJSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-25(2,3)36-24(33)31-13-12-30(16-26(31,4)5)23(32)18(27)15-22-28-11-10-19(29-22)17-8-9-20(34-6)21(14-17)35-7/h8-11,14-15H,12-13,16,27H2,1-7H3/b18-15-.
What are the key properties of tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).