(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H25N5O2S — CID 136807242

IUPAC(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2OC(C)C)n1
InChIInChI=1S/C22H25N5O2S/c1-12(2)29-17-9-7-6-8-16(17)20-19-15(5)26-27(21(19)25-18(28)11-30-20)22-23-13(3)10-14(4)24-22/h6-10,12,20H,11H2,1-5H3,(H,25,28)/t20-/m0/s1
InChIKeyYHHVUIYWRKSPQB-FQEVSTJZSA-N
MW423.54 g/mol
LogP4.15
Rot. Bonds4

About (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807242) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807242
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2OC(C)C)n1
InChIInChI=1S/C22H25N5O2S/c1-12(2)29-17-9-7-6-8-16(17)20-19-15(5)26-27(21(19)25-18(28)11-30-20)22-23-13(3)10-14(4)24-22/h6-10,12,20H,11H2,1-5H3,(H,25,28)/t20-/m0/s1
InChIKeyYHHVUIYWRKSPQB-FQEVSTJZSA-N
XLogP4.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-1-(4-fluorophenyl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871548
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546811
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807165
(4R)-4-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136689376
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669914
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
(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-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871450
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893213
(4S)-3-methyl-4-(2-phenylmethoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901703
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807242) is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2OC(C)C)n1.
What is the InChIKey of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YHHVUIYWRKSPQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-12(2)29-17-9-7-6-8-16(17)20-19-15(5)26-27(21(19)25-18(28)11-30-20)22-23-13(3)10-14(4)24-22/h6-10,12,20H,11H2,1-5H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 423.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).