N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C20H31N5O3S2 — CID 45168907

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CN(C)C)sc2ncnc(NCC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H31N5O3S2/c1-13-15-17(21-8-14-6-7-30(27,28)9-14)23-12-24-19(15)29-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyTZAJJPDOEAEILF-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.16
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45168907) has the molecular formula C20H31N5O3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45168907
Molecular FormulaC20H31N5O3S2
Molecular Weight453.63 g/mol
Exact Mass453.19
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CN(C)C)sc2ncnc(NCC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H31N5O3S2/c1-13-15-17(21-8-14-6-7-30(27,28)9-14)23-12-24-19(15)29-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyTZAJJPDOEAEILF-UHFFFAOYSA-N
XLogP2.16
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760091
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26347477
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42340981
N-(cyclopropylmethyl)-4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26345580
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 94006747
methyl 2-[[4-[2-(dimethylamino)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 26276847
N-ethyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45166790
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 45168907) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC(C)(C)CN(C)C)sc2ncnc(NCC3CCS(=O)(=O)C3)c12.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TZAJJPDOEAEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S2/c1-13-15-17(21-8-14-6-7-30(27,28)9-14)23-12-24-19(15)29-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45168907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).