2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide

C27H27N5O3S — CID 11409458

IUPAC2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyIMVGHXAPTODTKH-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.38
Rot. Bonds9

About 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide

2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide (PubChem CID 11409458) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
PubChem CID11409458
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyIMVGHXAPTODTKH-UHFFFAOYSA-N
XLogP4.38
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 56928861
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492957
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-thiophen-2-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
CID 117849555
US10590140, Example 223
CID 132088766
US10590140, Example 360
CID 132088797
US10590140, Example 224
CID 132088814
US10590140, Example 228
CID 132088817
US10590140, Example 212
CID 132088832
US10590140, Example 211
CID 132088833
US10590140, Example 347
CID 132088921

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide (CID 11409458) is 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide is CN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The InChIKey is IMVGHXAPTODTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35).
What are the key properties of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 11409458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).