4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

C26H27N7OS — CID 136640132

IUPAC4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccncn1)nn2C
InChIInChI=1S/C26H27N7OS/c1-15-12-18(26(34)31-20-6-5-10-28-17(20)3)7-8-19(15)24-22-23(21-9-11-27-14-29-21)32-33(4)25(22)30-16(2)13-35-24/h5-12,14,16,24,30H,13H2,1-4H3,(H,31,34)/t16-,24+/m0/s1
InChIKeyRUEXGGLHTYCCTI-UPCLLVRISA-N
MW485.62 g/mol
LogP4.78
Rot. Bonds4

About 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (PubChem CID 136640132) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
PubChem CID136640132
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccncn1)nn2C
InChIInChI=1S/C26H27N7OS/c1-15-12-18(26(34)31-20-6-5-10-28-17(20)3)7-8-19(15)24-22-23(21-9-11-27-14-29-21)32-33(4)25(22)30-16(2)13-35-24/h5-12,14,16,24,30H,13H2,1-4H3,(H,31,34)/t16-,24+/m0/s1
InChIKeyRUEXGGLHTYCCTI-UPCLLVRISA-N
XLogP4.78
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The IUPAC name of 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (CID 136640132) is 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccncn1)nn2C.
What is the InChIKey of 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The InChIKey is RUEXGGLHTYCCTI-UPCLLVRISA-N. The full InChI is InChI=1S/C26H27N7OS/c1-15-12-18(26(34)31-20-6-5-10-28-17(20)3)7-8-19(15)24-22-23(21-9-11-27-14-29-21)32-33(4)25(22)30-16(2)13-35-24/h5-12,14,16,24,30H,13H2,1-4H3,(H,31,34)/t16-,24+/m0/s1.
What are the key properties of 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 485.62 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 136640132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).