N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide

C25H28N4O2S — CID 171784220

IUPACN-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide
SMILESCc1nc(C2CC2c2ccc(C(=O)N(C)C3CC4COCC(C3)N4)cc2)c2ccsc2n1
InChIInChI=1S/C25H28N4O2S/c1-14-26-23(20-7-8-32-24(20)27-14)22-11-21(22)15-3-5-16(6-4-15)25(30)29(2)19-9-17-12-31-13-18(10-19)28-17/h3-8,17-19,21-22,28H,9-13H2,1-2H3
InChIKeyJTPNDKJSPKFQQB-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.86
Rot. Bonds4

About N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide

N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide (PubChem CID 171784220) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide
PubChem CID171784220
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide
SMILESCc1nc(C2CC2c2ccc(C(=O)N(C)C3CC4COCC(C3)N4)cc2)c2ccsc2n1
InChIInChI=1S/C25H28N4O2S/c1-14-26-23(20-7-8-32-24(20)27-14)22-11-21(22)15-3-5-16(6-4-15)25(30)29(2)19-9-17-12-31-13-18(10-19)28-17/h3-8,17-19,21-22,28H,9-13H2,1-2H3
InChIKeyJTPNDKJSPKFQQB-UHFFFAOYSA-N
XLogP3.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide?
The IUPAC name of N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide (CID 171784220) is N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide.
What is the SMILES notation for N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide?
The canonical SMILES for N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide is Cc1nc(C2CC2c2ccc(C(=O)N(C)C3CC4COCC(C3)N4)cc2)c2ccsc2n1.
What is the InChIKey of N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide?
The InChIKey is JTPNDKJSPKFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-14-26-23(20-7-8-32-24(20)27-14)22-11-21(22)15-3-5-16(6-4-15)25(30)29(2)19-9-17-12-31-13-18(10-19)28-17/h3-8,17-19,21-22,28H,9-13H2,1-2H3.
What are the key properties of N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide?
N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide has a molecular weight of 448.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide is sourced from PubChem (CID 171784220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).