[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H41N5O5 — CID 167055429

IUPAC[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C34H41N5O5/c1-21(2)27(36-33(42)44-34(4,5)6)32(41)43-25-17-15-23(16-18-25)26-22(3)35-30-29(38-19-11-8-12-20-38)28(37-39(30)31(26)40)24-13-9-7-10-14-24/h7,9-10,13-18,21,27,37H,8,11-12,19-20H2,1-6H3,(H,36,42)/t27-/m0/s1
InChIKeyNIWXQHQJIYNJAW-MHZLTWQESA-N
MW599.73 g/mol
LogP6.11
Rot. Bonds7

About [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 167055429) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID167055429
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Name[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C34H41N5O5/c1-21(2)27(36-33(42)44-34(4,5)6)32(41)43-25-17-15-23(16-18-25)26-22(3)35-30-29(38-19-11-8-12-20-38)28(37-39(30)31(26)40)24-13-9-7-10-14-24/h7,9-10,13-18,21,27,37H,8,11-12,19-20H2,1-6H3,(H,36,42)/t27-/m0/s1
InChIKeyNIWXQHQJIYNJAW-MHZLTWQESA-N
XLogP6.11
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl]acetamide
CID 134307222
6-[cyclopropyl-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 162719029
6-[(4-methoxy-3-pyrrolidin-1-ylphenyl)methyl]-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 162719065
tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate
CID 134365008
3-(cyclohexen-1-yl)-6-(4-hydroxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307244
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 167055429) is [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NIWXQHQJIYNJAW-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41N5O5/c1-21(2)27(36-33(42)44-34(4,5)6)32(41)43-25-17-15-23(16-18-25)26-22(3)35-30-29(38-19-11-8-12-20-38)28(37-39(30)31(26)40)24-13-9-7-10-14-24/h7,9-10,13-18,21,27,37H,8,11-12,19-20H2,1-6H3,(H,36,42)/t27-/m0/s1.
What are the key properties of [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 599.73 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 167055429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).