(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H23N5O2S — CID 135950761

IUPAC(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C21H23N5O2S/c1-13(2)11-28-16-7-5-15(6-8-16)19-18-14(3)25-26(21-22-9-4-10-23-21)20(18)24-17(27)12-29-19/h4-10,13,19H,11-12H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyMWOXRUYAVMSRNY-LJQANCHMSA-N
MW409.52 g/mol
LogP3.78
Rot. Bonds5

About (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135950761) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135950761
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C21H23N5O2S/c1-13(2)11-28-16-7-5-15(6-8-16)19-18-14(3)25-26(21-22-9-4-10-23-21)20(18)24-17(27)12-29-19/h4-10,13,19H,11-12H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyMWOXRUYAVMSRNY-LJQANCHMSA-N
XLogP3.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950760
3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655860
(4S)-4-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
(4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950629
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634563
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
(4S)-3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135882714
3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655835

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135950761) is (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(C)C)cc1)SCC(=O)N2.
What is the InChIKey of (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MWOXRUYAVMSRNY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(2)11-28-16-7-5-15(6-8-16)19-18-14(3)25-26(21-22-9-4-10-23-21)20(18)24-17(27)12-29-19/h4-10,13,19H,11-12H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 409.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135950761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).