(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one

C30H43FN6O — CID 93299182

IUPAC(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCN(c2nc(CCC(C)C)nc3c2c(C)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H43FN6O/c1-6-8-10-23(7-2)30(38)36-18-9-17-35(19-20-36)28-27-22(5)34-37(25-14-12-24(31)13-15-25)29(27)33-26(32-28)16-11-21(3)4/h12-15,21,23H,6-11,16-20H2,1-5H3/t23-/m0/s1
InChIKeyHTZAJXDNDHVFHD-QHCPKHFHSA-N
MW522.71 g/mol
LogP6.11
Rot. Bonds10

About (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one

(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 93299182) has the molecular formula C30H43FN6O and a molecular weight of 522.71 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
PubChem CID93299182
Molecular FormulaC30H43FN6O
Molecular Weight522.71 g/mol
Exact Mass522.35
IUPAC Name(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCN(c2nc(CCC(C)C)nc3c2c(C)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H43FN6O/c1-6-8-10-23(7-2)30(38)36-18-9-17-35(19-20-36)28-27-22(5)34-37(25-14-12-24(31)13-15-25)29(27)33-26(32-28)16-11-21(3)4/h12-15,21,23H,6-11,16-20H2,1-5H3/t23-/m0/s1
InChIKeyHTZAJXDNDHVFHD-QHCPKHFHSA-N
XLogP6.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93298915
(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416459
(2R)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416458
(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93126060
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
(2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98368676
1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one
CID 83275879
cyclopropyl-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93298981
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 93298840
(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808694
(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42808658
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93299174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (CID 93299182) is (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCCN(c2nc(CCC(C)C)nc3c2c(C)nn3-c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is HTZAJXDNDHVFHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H43FN6O/c1-6-8-10-23(7-2)30(38)36-18-9-17-35(19-20-36)28-27-22(5)34-37(25-14-12-24(31)13-15-25)29(27)33-26(32-28)16-11-21(3)4/h12-15,21,23H,6-11,16-20H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one?
(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 522.71 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 93299182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).