3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

C27H34N4O3S — CID 39427693

IUPAC3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCC4(N5CCOCC5)CCCCC4)c(=O)c23)cc1
InChIInChI=1S/C27H34N4O3S/c1-20-5-7-21(8-6-20)22-17-35-25-24(22)26(33)30(19-29-25)12-9-23(32)28-18-27(10-3-2-4-11-27)31-13-15-34-16-14-31/h5-8,17,19H,2-4,9-16,18H2,1H3,(H,28,32)
InChIKeyKMXDDSWBVHQGRG-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.97
Rot. Bonds7

About 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (PubChem CID 39427693) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
PubChem CID39427693
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCC4(N5CCOCC5)CCCCC4)c(=O)c23)cc1
InChIInChI=1S/C27H34N4O3S/c1-20-5-7-21(8-6-20)22-17-35-25-24(22)26(33)30(19-29-25)12-9-23(32)28-18-27(10-3-2-4-11-27)31-13-15-34-16-14-31/h5-8,17,19H,2-4,9-16,18H2,1H3,(H,28,32)
InChIKeyKMXDDSWBVHQGRG-UHFFFAOYSA-N
XLogP3.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 17464931
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 46580564
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 24531724
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 31328500
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46403337

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (CID 39427693) is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCC4(N5CCOCC5)CCCCC4)c(=O)c23)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The InChIKey is KMXDDSWBVHQGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-20-5-7-21(8-6-20)22-17-35-25-24(22)26(33)30(19-29-25)12-9-23(32)28-18-27(10-3-2-4-11-27)31-13-15-34-16-14-31/h5-8,17,19H,2-4,9-16,18H2,1H3,(H,28,32).
What are the key properties of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide has a molecular weight of 494.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 39427693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).