N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C23H28N4O2S — CID 45166915

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CO)sc2ncnc(NC3CCCc4ccccc43)c12
InChIInChI=1S/C23H28N4O2S/c1-14-18-20(27-17-10-6-8-15-7-4-5-9-16(15)17)25-13-26-22(18)30-19(14)21(29)24-11-23(2,3)12-28/h4-5,7,9,13,17,28H,6,8,10-12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyXENIRZHTCMABFR-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.24
Rot. Bonds6

About N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45166915) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45166915
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CO)sc2ncnc(NC3CCCc4ccccc43)c12
InChIInChI=1S/C23H28N4O2S/c1-14-18-20(27-17-10-6-8-15-7-4-5-9-16(15)17)25-13-26-22(18)30-19(14)21(29)24-11-23(2,3)12-28/h4-5,7,9,13,17,28H,6,8,10-12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyXENIRZHTCMABFR-UHFFFAOYSA-N
XLogP4.24
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,5-trimethyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45249432
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26344574
5-methyl-4-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 17430283
5-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167897143
N-tert-butyl-4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42419269
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45168907
4-methyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520847
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446
4-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647285
4-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 40647286
6-chloro-4,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazin-3-amine
CID 63271648
5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294833

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 45166915) is N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC(C)(C)CO)sc2ncnc(NC3CCCc4ccccc43)c12.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XENIRZHTCMABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-18-20(27-17-10-6-8-15-7-4-5-9-16(15)17)25-13-26-22(18)30-19(14)21(29)24-11-23(2,3)12-28/h4-5,7,9,13,17,28H,6,8,10-12H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45166915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).