1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C24H25ClFN5O — CID 154699442

IUPAC1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN5O/c1-15(17-7-9-18(25)10-8-17)28-23-29-21-20(13-27-31(21)24(2,3)4)22(32)30(23)14-16-5-11-19(26)12-6-16/h5-13,15H,14H2,1-4H3,(H,28,29)/t15-/m1/s1
InChIKeyBOOYHBPHFVNWNH-OAHLLOKOSA-N
MW453.95 g/mol
LogP5.36
Rot. Bonds5

About 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 154699442) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID154699442
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFN5O/c1-15(17-7-9-18(25)10-8-17)28-23-29-21-20(13-27-31(21)24(2,3)4)22(32)30(23)14-16-5-11-19(26)12-6-16/h5-13,15H,14H2,1-4H3,(H,28,29)/t15-/m1/s1
InChIKeyBOOYHBPHFVNWNH-OAHLLOKOSA-N
XLogP5.36
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 154699442) is 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BOOYHBPHFVNWNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-15(17-7-9-18(25)10-8-17)28-23-29-21-20(13-27-31(21)24(2,3)4)22(32)30(23)14-16-5-11-19(26)12-6-16/h5-13,15H,14H2,1-4H3,(H,28,29)/t15-/m1/s1.
What are the key properties of 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 453.95 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 154699442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).