2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide

C29H29N7O3 — CID 129165774

IUPAC2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIInChI=1S/C29H29N7O3/c1-18-27(19(2)39-34-18)21-9-10-24-23(13-21)29(36-11-12-38-17-25(36)20-7-5-4-6-8-20)33-28(32-24)22-14-31-35(15-22)16-26(37)30-3/h4-10,13-15,25H,11-12,16-17H2,1-3H3,(H,30,37)/t25-/m1/s1
InChIKeyHUCGPHRBJJVBKJ-RUZDIDTESA-N
MW523.60 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 129165774) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID129165774
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIInChI=1S/C29H29N7O3/c1-18-27(19(2)39-34-18)21-9-10-24-23(13-21)29(36-11-12-38-17-25(36)20-7-5-4-6-8-20)33-28(32-24)22-14-31-35(15-22)16-26(37)30-3/h4-10,13-15,25H,11-12,16-17H2,1-3H3,(H,30,37)/t25-/m1/s1
InChIKeyHUCGPHRBJJVBKJ-RUZDIDTESA-N
XLogP4.09
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide (CID 129165774) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)cn1.
What is the InChIKey of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is HUCGPHRBJJVBKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N7O3/c1-18-27(19(2)39-34-18)21-9-10-24-23(13-21)29(36-11-12-38-17-25(36)20-7-5-4-6-8-20)33-28(32-24)22-14-31-35(15-22)16-26(37)30-3/h4-10,13-15,25H,11-12,16-17H2,1-3H3,(H,30,37)/t25-/m1/s1.
What are the key properties of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 523.60 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 129165774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).