N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride

C21H25ClN4O2S — CID 119617445

IUPACN-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NC(CN)C4CC4)c(=O)c23)cc1.Cl
InChIInChI=1S/C21H24N4O2S.ClH/c1-13-2-4-14(5-3-13)16-11-28-20-19(16)21(27)25(12-23-20)9-8-18(26)24-17(10-22)15-6-7-15;/h2-5,11-12,15,17H,6-10,22H2,1H3,(H,24,26);1H
InChIKeyKQBXHJQNFRYFHJ-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.10
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride (PubChem CID 119617445) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
PubChem CID119617445
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NC(CN)C4CC4)c(=O)c23)cc1.Cl
InChIInChI=1S/C21H24N4O2S.ClH/c1-13-2-4-14(5-3-13)16-11-28-20-19(16)21(27)25(12-23-20)9-8-18(26)24-17(10-22)15-6-7-15;/h2-5,11-12,15,17H,6-10,22H2,1H3,(H,24,26);1H
InChIKeyKQBXHJQNFRYFHJ-UHFFFAOYSA-N
XLogP3.10
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride (CID 119617445) is N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride is Cc1ccc(-c2csc3ncn(CCC(=O)NC(CN)C4CC4)c(=O)c23)cc1.Cl.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride?
The InChIKey is KQBXHJQNFRYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.ClH/c1-13-2-4-14(5-3-13)16-11-28-20-19(16)21(27)25(12-23-20)9-8-18(26)24-17(10-22)15-6-7-15;/h2-5,11-12,15,17H,6-10,22H2,1H3,(H,24,26);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride has a molecular weight of 432.98 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 119617445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).