9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

C33H37FN6O4 — CID 123833250

IUPAC9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)c1cc(N2CCN(C(C)(C)C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C33H37FN6O4/c1-33(2,3)38-15-16-39(27(41)20-38)26-17-25(37(4)5)19-40-30(26)36-28(31(42)35-18-22-11-13-24(34)14-12-22)29(32(40)43)44-21-23-9-7-6-8-10-23/h6-14,17,19H,15-16,18,20-21H2,1-5H3,(H,35,42)
InChIKeyFNMQBAQUICTJPI-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.86
Rot. Bonds8

About 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 123833250) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID123833250
Molecular FormulaC33H37FN6O4
Molecular Weight600.70 g/mol
Exact Mass600.29
IUPAC Name9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)c1cc(N2CCN(C(C)(C)C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C33H37FN6O4/c1-33(2,3)38-15-16-39(27(41)20-38)26-17-25(37(4)5)19-40-30(26)36-28(31(42)35-18-22-11-13-24(34)14-12-22)29(32(40)43)44-21-23-9-7-6-8-10-23/h6-14,17,19H,15-16,18,20-21H2,1-5H3,(H,35,42)
InChIKeyFNMQBAQUICTJPI-UHFFFAOYSA-N
XLogP3.86
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (CID 123833250) is 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is CN(C)c1cc(N2CCN(C(C)(C)C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is FNMQBAQUICTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-33(2,3)38-15-16-39(27(41)20-38)26-17-25(37(4)5)19-40-30(26)36-28(31(42)35-18-22-11-13-24(34)14-12-22)29(32(40)43)44-21-23-9-7-6-8-10-23/h6-14,17,19H,15-16,18,20-21H2,1-5H3,(H,35,42).
What are the key properties of 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 123833250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).