N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

C34H36N8O4 — CID 162356362

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(C)C(=O)N1CCC(n2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCOC5)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C34H36N8O4/c1-21(2)33(44)39-14-12-24(13-15-39)40-18-26(28-30(35)36-20-37-31(28)40)22-8-10-23(11-9-22)38-32(43)29-27-19-46-17-16-41(27)42(34(29)45)25-6-4-3-5-7-25/h3-11,18,20-21,24H,12-17,19H2,1-2H3,(H,38,43)(H2,35,36,37)
InChIKeyGXKPHPJXIDEGFK-UHFFFAOYSA-N
MW620.71 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 162356362) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID162356362
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(C)C(=O)N1CCC(n2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCOC5)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C34H36N8O4/c1-21(2)33(44)39-14-12-24(13-15-39)40-18-26(28-30(35)36-20-37-31(28)40)22-8-10-23(11-9-22)38-32(43)29-27-19-46-17-16-41(27)42(34(29)45)25-6-4-3-5-7-25/h3-11,18,20-21,24H,12-17,19H2,1-2H3,(H,38,43)(H2,35,36,37)
InChIKeyGXKPHPJXIDEGFK-UHFFFAOYSA-N
XLogP4.23
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 162356362) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is CC(C)C(=O)N1CCC(n2cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCOC5)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is GXKPHPJXIDEGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-21(2)33(44)39-14-12-24(13-15-39)40-18-26(28-30(35)36-20-37-31(28)40)22-8-10-23(11-9-22)38-32(43)29-27-19-46-17-16-41(27)42(34(29)45)25-6-4-3-5-7-25/h3-11,18,20-21,24H,12-17,19H2,1-2H3,(H,38,43)(H2,35,36,37).
What are the key properties of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 162356362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).