N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide

C23H21N5O2S — CID 11373823

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C23H21N5O2S/c24-21-20(16-6-8-18(9-7-16)26-22(29)17-10-11-31-14-17)19(27-23(25)28-21)13-30-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29)(H4,24,25,27,28)
InChIKeyWMIRSHGNCSPTIB-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.34
Rot. Bonds7

About N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide (PubChem CID 11373823) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide
PubChem CID11373823
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C23H21N5O2S/c24-21-20(16-6-8-18(9-7-16)26-22(29)17-10-11-31-14-17)19(27-23(25)28-21)13-30-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29)(H4,24,25,27,28)
InChIKeyWMIRSHGNCSPTIB-UHFFFAOYSA-N
XLogP4.34
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-2-(thiophen-3-yl)acetamide
CID 11178309
2,4-Diaminopyrimidine-based antagonist, 13c
CID 11211892
2,4-Diaminopyrimidine-based antagonist, 13b
CID 11314908
2,4-Diaminopyrimidine-based antagonist, 13m
CID 11430583
2-(2-bromothiophen-3-yl)-N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)acetamide
CID 11455251
6-[(Benzyloxy)methyl]-5-(4-{[(5-chlorothiophen-3-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11612155
6-[(Benzyloxy)methyl]-5-(4-{[(5-chlorothiophen-2-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11655355
5-[(2-Fluorophenyl)methyl]-4-(methoxymethyl)-2-phenyl-6-[4-(thiophene-2-carbonyl)piperazin-1-YL]pyrimidine
CID 45972546
N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 140554759
N-[3-[[6-(cyclopropylmethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 140554760
N-[3-[[6-(2,2-difluoroethoxymethyl)-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 140554778
[4-Amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
CID 31806129

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide (CID 11373823) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide is Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide?
The InChIKey is WMIRSHGNCSPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c24-21-20(16-6-8-18(9-7-16)26-22(29)17-10-11-31-14-17)19(27-23(25)28-21)13-30-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29)(H4,24,25,27,28).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 11373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).