2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C16H19N5OS — CID 136603202

IUPAC2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIInChI=1S/C16H19N5OS/c1-9-10(8-18-21-9)13-7-12-14(23-13)16(22)20-15(19-12)11-5-3-2-4-6-17-11/h7-8,11,17H,2-6H2,1H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
InChIKeyFDCAQNSIBAZETI-NSHDSACASA-N
MW329.43 g/mol
LogP2.89
Rot. Bonds2

About 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603202) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603202
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIInChI=1S/C16H19N5OS/c1-9-10(8-18-21-9)13-7-12-14(23-13)16(22)20-15(19-12)11-5-3-2-4-6-17-11/h7-8,11,17H,2-6H2,1H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
InChIKeyFDCAQNSIBAZETI-NSHDSACASA-N
XLogP2.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

Simurosertib
CID 135564531
Cdc7-IN-7c
CID 136333907
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S)-piperidin-2-yl]thieno[3,2-d]pyrimidin-4(3H)-one dihydrochloride
CID 136333957
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]thieno[3,2-d]pyrimidin-4(3H)-one dihydrochloride
CID 136333959
(R)-Simurosertib
CID 136443810
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2R)-piperidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603177
2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 136603225
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603266
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S)-pyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603384
2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 136603469
2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 155512073
1,2,2-trimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743321

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603202) is 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1.
What is the InChIKey of 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FDCAQNSIBAZETI-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5OS/c1-9-10(8-18-21-9)13-7-12-14(23-13)16(22)20-15(19-12)11-5-3-2-4-6-17-11/h7-8,11,17H,2-6H2,1H3,(H,18,21)(H,19,20,22)/t11-/m0/s1.
What are the key properties of 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azepan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).