4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide

C27H33N5O2S — CID 147975677

IUPAC4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1
InChIInChI=1S/C27H33N5O2S/c1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34)
InChIKeyISFMKBGJMDQVKO-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.98
Rot. Bonds7

About 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide

4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 147975677) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID147975677
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1
InChIInChI=1S/C27H33N5O2S/c1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34)
InChIKeyISFMKBGJMDQVKO-UHFFFAOYSA-N
XLogP4.98
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
(3R)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492970
3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492998
2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide
CID 1441127
(4-(4-(5-(3-Amino-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406565
N-(2-methyl-4-(5-(2-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenylamino)pyrimidin-4-yl)thiophen-2-yl)butan-2-yl)acetamide
CID 44406581
(4-(4-(5-(3-Amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406586
N-(2-amino-5-(thiophen-2-yl)phenyl)-6-(1-oxo-8-azaspiro[4.5]decan-8-yl)nicotinamide
CID 44590151
(4-Pyrrolidin-1-ylpiperidin-1-yl)-[4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 168277719
[4-[[5-Methyl-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168284757

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide (CID 147975677) is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.
What is the InChIKey of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is ISFMKBGJMDQVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34).
What are the key properties of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide?
4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 147975677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).