3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide

C20H27N5O2 — CID 157314249

IUPAC3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
SMILESC=CC(=O)N1C[C@H](C)N(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@H]1C
InChIInChI=1S/C20H27N5O2/c1-6-18(26)25-11-13(4)24(10-14(25)5)17-9-21-16-8-7-15(19(16)23-17)20(27)22-12(2)3/h6-7,9,12-14H,1,8,10-11H2,2-5H3,(H,22,27)/t13-,14+/m0/s1
InChIKeyBDKBKDLQQSDGBP-UONOGXRCSA-N
MW369.47 g/mol
LogP1.55
Rot. Bonds4

About 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide

3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide (PubChem CID 157314249) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide.

Molecular Properties

Compound Name3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
PubChem CID157314249
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
SMILESC=CC(=O)N1C[C@H](C)N(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@H]1C
InChIInChI=1S/C20H27N5O2/c1-6-18(26)25-11-13(4)24(10-14(25)5)17-9-21-16-8-7-15(19(16)23-17)20(27)22-12(2)3/h6-7,9,12-14H,1,8,10-11H2,2-5H3,(H,22,27)/t13-,14+/m0/s1
InChIKeyBDKBKDLQQSDGBP-UONOGXRCSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 160524898
3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 159923061
2-[(2R)-2-cyclopropyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135183
2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135182
(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
CID 174029100
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-7-(2-methylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 151696715
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292638
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 167185838
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292851
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one
CID 153292573
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 176827739
(2R,5R)-2,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 174238710

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The IUPAC name of 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide (CID 157314249) is 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide.
What is the SMILES notation for 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The canonical SMILES for 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide is C=CC(=O)N1C[C@H](C)N(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@H]1C.
What is the InChIKey of 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The InChIKey is BDKBKDLQQSDGBP-UONOGXRCSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-6-18(26)25-11-13(4)24(10-14(25)5)17-9-21-16-8-7-15(19(16)23-17)20(27)22-12(2)3/h6-7,9,12-14H,1,8,10-11H2,2-5H3,(H,22,27)/t13-,14+/m0/s1.
What are the key properties of 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide is sourced from PubChem (CID 157314249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).