N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

C22H26N4O3S — CID 26274263

IUPACN-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NC[C@H]3CCCO3)c12
InChIInChI=1S/C22H26N4O3S/c1-15-18-20(23-12-17-8-5-11-29-17)24-14-25-21(18)30-19(15)22(28)26(9-10-27)13-16-6-3-2-4-7-16/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyJNWXTRSSFJGPRD-QGZVFWFLSA-N
MW426.54 g/mol
LogP3.23
Rot. Bonds8

About N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26274263) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26274263
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NC[C@H]3CCCO3)c12
InChIInChI=1S/C22H26N4O3S/c1-15-18-20(23-12-17-8-5-11-29-17)24-14-25-21(18)30-19(15)22(28)26(9-10-27)13-16-6-3-2-4-7-16/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyJNWXTRSSFJGPRD-QGZVFWFLSA-N
XLogP3.23
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N,5-dimethyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42418902
5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294833
N-ethyl-5-methyl-N-(2-methylprop-2-enyl)-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45235968
N,5-dimethyl-4-[[(2S)-oxolan-2-yl]methylamino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25295165
N-ethyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45166790
N,5-dimethyl-N-(2-methylpropyl)-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45217474
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345206
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345201
5-methyl-N-(3-methylbutyl)-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45225857
N-[(2-methoxyphenyl)methyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42452538
5-methyl-4-(oxolan-2-ylmethylamino)-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45229234
[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 45251545

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 26274263) is N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NC[C@H]3CCCO3)c12.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JNWXTRSSFJGPRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-18-20(23-12-17-8-5-11-29-17)24-14-25-21(18)30-19(15)22(28)26(9-10-27)13-16-6-3-2-4-7-16/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26274263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).