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

C28H27N7O3 — CID 129165999

IUPAC2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]acetamide
SMILESCc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIInChI=1S/C28H27N7O3/c1-17-26(18(2)38-33-17)20-8-9-23-22(12-20)28(32-27(31-23)21-13-30-34(14-21)15-25(29)36)35-10-11-37-16-24(35)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H2,29,36)/t24-/m1/s1
InChIKeyHSKZTFWZDNMUQO-XMMPIXPASA-N
MW509.57 g/mol
LogP3.83
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]acetamide

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]acetamide (PubChem CID 129165999) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 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]acetamide.

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]acetamide
PubChem CID129165999
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]acetamide
SMILESCc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIInChI=1S/C28H27N7O3/c1-17-26(18(2)38-33-17)20-8-9-23-22(12-20)28(32-27(31-23)21-13-30-34(14-21)15-25(29)36)35-10-11-37-16-24(35)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H2,29,36)/t24-/m1/s1
InChIKeyHSKZTFWZDNMUQO-XMMPIXPASA-N
XLogP3.83
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.83
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]acetamide?
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]acetamide (CID 129165999) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]acetamide.
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]acetamide?
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]acetamide is Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1.
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]acetamide?
The InChIKey is HSKZTFWZDNMUQO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N7O3/c1-17-26(18(2)38-33-17)20-8-9-23-22(12-20)28(32-27(31-23)21-13-30-34(14-21)15-25(29)36)35-10-11-37-16-24(35)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15-16H2,1-2H3,(H2,29,36)/t24-/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]acetamide?
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]acetamide has a molecular weight of 509.57 g/mol, XLogP of 3.83, 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]acetamide is sourced from PubChem (CID 129165999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).