1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide

C22H25N5O3S — CID 45165663

IUPAC1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N4CCCC(C(N)=O)C4)c(C)c23)c1
InChIInChI=1S/C22H25N5O3S/c1-13-17-20(24-10-14-5-3-7-16(9-14)30-2)25-12-26-21(17)31-18(13)22(29)27-8-4-6-15(11-27)19(23)28/h3,5,7,9,12,15H,4,6,8,10-11H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyNVPQCQUBUCENRP-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.96
Rot. Bonds6

About 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide

1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide (PubChem CID 45165663) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
PubChem CID45165663
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide
SMILESCOc1cccc(CNc2ncnc3sc(C(=O)N4CCCC(C(N)=O)C4)c(C)c23)c1
InChIInChI=1S/C22H25N5O3S/c1-13-17-20(24-10-14-5-3-7-16(9-14)30-2)25-12-26-21(17)31-18(13)22(29)27-8-4-6-15(11-27)19(23)28/h3,5,7,9,12,15H,4,6,8,10-11H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyNVPQCQUBUCENRP-UHFFFAOYSA-N
XLogP2.96
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 42397531
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144
[4-(2-methoxyethyl)piperazin-1-yl]-[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 29219263
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
CID 45237219
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(furan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 45231558
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
1-[4-[[(3-methoxyphenyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 51120625
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide (CID 45165663) is 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide is COc1cccc(CNc2ncnc3sc(C(=O)N4CCCC(C(N)=O)C4)c(C)c23)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide?
The InChIKey is NVPQCQUBUCENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-17-20(24-10-14-5-3-7-16(9-14)30-2)25-12-26-21(17)31-18(13)22(29)27-8-4-6-15(11-27)19(23)28/h3,5,7,9,12,15H,4,6,8,10-11H2,1-2H3,(H2,23,28)(H,24,25,26).
What are the key properties of 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide?
1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 45165663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).