N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C23H27ClFN5O2 — CID 52501701

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N(Cc1c(F)cccc1Cl)C(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C23H27ClFN5O2/c1-14-6-4-9-20(15(14)2)30(11-17-18(24)7-5-8-19(17)25)21(31)12-29-13-26-22-16(23(29)32)10-27-28(22)3/h5,7-8,10,13-15,20H,4,6,9,11-12H2,1-3H3/t14-,15-,20+/m1/s1
InChIKeyWVZOQVWVTAXIQR-SXGZJXTBSA-N
MW459.95 g/mol
LogP3.78
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 52501701) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID52501701
Molecular FormulaC23H27ClFN5O2
Molecular Weight459.95 g/mol
Exact Mass459.18
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N(Cc1c(F)cccc1Cl)C(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C23H27ClFN5O2/c1-14-6-4-9-20(15(14)2)30(11-17-18(24)7-5-8-19(17)25)21(31)12-29-13-26-22-16(23(29)32)10-27-28(22)3/h5,7-8,10,13-15,20H,4,6,9,11-12H2,1-3H3/t14-,15-,20+/m1/s1
InChIKeyWVZOQVWVTAXIQR-SXGZJXTBSA-N
XLogP3.78
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide with MolForge

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Related Compounds

N-benzyl-N-cyclopropyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38253550
N-(3-fluorophenyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxan-4-yl)acetamide
CID 136527344
N-methoxy-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 47138210
N-ethyl-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 134063303
5-[(2-amino-6-chlorophenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 63746275
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559654
N-ethyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-naphthalen-1-ylacetamide
CID 27559371
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)acetamide
CID 51202548
N-benzyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-propan-2-ylacetamide
CID 27559502
N-cyclopropyl-2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 17404805
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 126788538

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 52501701) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1N(Cc1c(F)cccc1Cl)C(=O)Cn1cnc2c(cnn2C)c1=O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is WVZOQVWVTAXIQR-SXGZJXTBSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-14-6-4-9-20(15(14)2)30(11-17-18(24)7-5-8-19(17)25)21(31)12-29-13-26-22-16(23(29)32)10-27-28(22)3/h5,7-8,10,13-15,20H,4,6,9,11-12H2,1-3H3/t14-,15-,20+/m1/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 459.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 52501701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).