N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C20H28N4O2S — CID 45166962

IUPACN-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCC3CCCO3)c12
InChIInChI=1S/C20H28N4O2S/c1-13-16-18(21-11-15-9-6-10-26-15)22-12-23-20(16)27-17(13)19(25)24-14-7-4-2-3-5-8-14/h12,14-15H,2-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyMEFQEWUSGQUETH-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.04
Rot. Bonds5

About N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45166962) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45166962
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCC3CCCO3)c12
InChIInChI=1S/C20H28N4O2S/c1-13-16-18(21-11-15-9-6-10-26-15)22-12-23-20(16)27-17(13)19(25)24-14-7-4-2-3-5-8-14/h12,14-15H,2-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyMEFQEWUSGQUETH-UHFFFAOYSA-N
XLogP4.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 45166962) is N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCC3CCCO3)c12.
What is the InChIKey of N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MEFQEWUSGQUETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-13-16-18(21-11-15-9-6-10-26-15)22-12-23-20(16)27-17(13)19(25)24-14-7-4-2-3-5-8-14/h12,14-15H,2-11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-cycloheptyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 4.04, 5 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-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45166962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).