N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide

C22H31N5O2S — CID 42189852

IUPACN-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12
InChIInChI=1S/C22H31N5O2S/c1-15-18-20(23-11-7-13-27-12-6-10-17(27)28)24-14-25-22(18)30-19(15)21(29)26-16-8-4-2-3-5-9-16/h14,16H,2-13H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyZUGUCKDJPQUXND-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.88
Rot. Bonds7

About N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide

N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42189852) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42189852
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12
InChIInChI=1S/C22H31N5O2S/c1-15-18-20(23-11-7-13-27-12-6-10-17(27)28)24-14-25-22(18)30-19(15)21(29)26-16-8-4-2-3-5-9-16/h14,16H,2-13H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyZUGUCKDJPQUXND-UHFFFAOYSA-N
XLogP3.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N,5-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42342132
1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 42344329
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446
N-cyclopropyl-5-methyl-4-(3-morpholin-4-ylpropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 29088094
1-[3-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 154075459
N-cycloheptyl-4-(furan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26283046
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
[5-methyl-4-(2-morpholin-4-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 28953252
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-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(2-ethylpiperidin-1-yl)methanone
CID 118756583

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 42189852) is N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12.
What is the InChIKey of N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZUGUCKDJPQUXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15-18-20(23-11-7-13-27-12-6-10-17(27)28)24-14-25-22(18)30-19(15)21(29)26-16-8-4-2-3-5-9-16/h14,16H,2-13H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42189852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).