N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide

C19H19BrN4OS — CID 46363776

IUPACN-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Br)c2)sc2ncnc(N3CCCC3)c12
InChIInChI=1S/C19H19BrN4OS/c1-12-15-17(24-7-2-3-8-24)22-11-23-19(15)26-16(12)18(25)21-10-13-5-4-6-14(20)9-13/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,25)
InChIKeyYKGDDKGQINXXGA-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.29
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide

N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46363776) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46363776
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC NameN-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Br)c2)sc2ncnc(N3CCCC3)c12
InChIInChI=1S/C19H19BrN4OS/c1-12-15-17(24-7-2-3-8-24)22-11-23-19(15)26-16(12)18(25)21-10-13-5-4-6-14(20)9-13/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,25)
InChIKeyYKGDDKGQINXXGA-UHFFFAOYSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22585754
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781
N-[(3-methoxyphenyl)methyl]-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344842
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
4-(azocan-1-yl)-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26338976
4-(4-ethylpiperazin-1-yl)-5-methyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344784
4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42379109
N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55595516
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46363776) is N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cccc(Br)c2)sc2ncnc(N3CCCC3)c12.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YKGDDKGQINXXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-12-15-17(24-7-2-3-8-24)22-11-23-19(15)26-16(12)18(25)21-10-13-5-4-6-14(20)9-13/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,25).
What are the key properties of N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).