5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide

C27H31N5O2S — CID 26362260

IUPAC5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C27H31N5O2S/c1-14-7-20(15(2)35-14)22-5-6-28-26(30-22)32-24(17-3-4-17)21(13-29-32)25(33)31-23-18-8-16-9-19(23)12-27(34,10-16)11-18/h5-7,13,16-19,23,34H,3-4,8-12H2,1-2H3,(H,31,33)/t16?,18-,19+,23?,27?
InChIKeyZMWNYUWOTHEFGW-YDXQYPRASA-N
MW489.65 g/mol
LogP4.55
Rot. Bonds5

About 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide

5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide (PubChem CID 26362260) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide
PubChem CID26362260
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C27H31N5O2S/c1-14-7-20(15(2)35-14)22-5-6-28-26(30-22)32-24(17-3-4-17)21(13-29-32)25(33)31-23-18-8-16-9-19(23)12-27(34,10-16)11-18/h5-7,13,16-19,23,34H,3-4,8-12H2,1-2H3,(H,31,33)/t16?,18-,19+,23?,27?
InChIKeyZMWNYUWOTHEFGW-YDXQYPRASA-N
XLogP4.55
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide (CID 26362260) is 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide is Cc1cc(-c2ccnc(-n3ncc(C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c3C3CC3)n2)c(C)s1.
What is the InChIKey of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide?
The InChIKey is ZMWNYUWOTHEFGW-YDXQYPRASA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-14-7-20(15(2)35-14)22-5-6-28-26(30-22)32-24(17-3-4-17)21(13-29-32)25(33)31-23-18-8-16-9-19(23)12-27(34,10-16)11-18/h5-7,13,16-19,23,34H,3-4,8-12H2,1-2H3,(H,31,33)/t16?,18-,19+,23?,27?.
What are the key properties of 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide?
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26362260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).