N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C27H32N4O3S — CID 98345928

IUPACN-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNc2ncnc3sc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c(C)c23)cc1
InChIInChI=1S/C27H32N4O3S/c1-15-21-24(28-8-7-16-3-5-20(34-2)6-4-16)29-14-30-26(21)35-23(15)25(32)31-22-18-9-17-10-19(22)13-27(33,11-17)12-18/h3-6,14,17-19,22,33H,7-13H2,1-2H3,(H,31,32)(H,28,29,30)/t17?,18-,19-,22?,27?/m0/s1
InChIKeyALFLGSDGBVYVKM-BNJWHCBGSA-N
MW492.65 g/mol
LogP4.33
Rot. Bonds7

About N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 98345928) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID98345928
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNc2ncnc3sc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c(C)c23)cc1
InChIInChI=1S/C27H32N4O3S/c1-15-21-24(28-8-7-16-3-5-20(34-2)6-4-16)29-14-30-26(21)35-23(15)25(32)31-22-18-9-17-10-19(22)13-27(33,11-17)12-18/h3-6,14,17-19,22,33H,7-13H2,1-2H3,(H,31,32)(H,28,29,30)/t17?,18-,19-,22?,27?/m0/s1
InChIKeyALFLGSDGBVYVKM-BNJWHCBGSA-N
XLogP4.33
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 69377373
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849980
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 39084874
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45222427
N-[(4R)-2,2-dimethyloxan-4-yl]-4-[2-(2-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25291266
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
4-(2-methoxyethylamino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26276087
N-(2-hydroxybutyl)-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45218523
4-(ethylamino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26340424

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 98345928) is N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(CCNc2ncnc3sc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c(C)c23)cc1.
What is the InChIKey of N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ALFLGSDGBVYVKM-BNJWHCBGSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-15-21-24(28-8-7-16-3-5-20(34-2)6-4-16)29-14-30-26(21)35-23(15)25(32)31-22-18-9-17-10-19(22)13-27(33,11-17)12-18/h3-6,14,17-19,22,33H,7-13H2,1-2H3,(H,31,32)(H,28,29,30)/t17?,18-,19-,22?,27?/m0/s1.
What are the key properties of N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 98345928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).