1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one

C30H30N6O3 — CID 158656431

IUPAC1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one
SMILESCC(C)c1c(-c2cccnc2)noc1CC(=O)Cc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C30H30N6O3/c1-19(2)27-26(39-35-28(27)22-4-3-9-31-17-22)15-23(37)14-20-5-7-21(8-6-20)25-16-24-29(34-25)32-18-33-30(24)36-10-12-38-13-11-36/h3-9,16-19H,10-15H2,1-2H3,(H,32,33,34)
InChIKeyICETYOXRTRQRDK-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.99
Rot. Bonds8

About 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one

1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one (PubChem CID 158656431) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one
PubChem CID158656431
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one
SMILESCC(C)c1c(-c2cccnc2)noc1CC(=O)Cc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C30H30N6O3/c1-19(2)27-26(39-35-28(27)22-4-3-9-31-17-22)15-23(37)14-20-5-7-21(8-6-20)25-16-24-29(34-25)32-18-33-30(24)36-10-12-38-13-11-36/h3-9,16-19H,10-15H2,1-2H3,(H,32,33,34)
InChIKeyICETYOXRTRQRDK-UHFFFAOYSA-N
XLogP4.99
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one with MolForge

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
6-(Isoxazol-4-yl)-3-(4-piperidin-1-ylmethylphenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 44545550
N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyrazin-3-amine
CID 137658687
(3R)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-indol-4-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168281148
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
US11603374, Example 2
CID 139331206
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-phenyl-N-pyrimidin-4-ylpyrrolo[3,2-c]pyridin-4-amine
CID 134806457
[5-(3,5-dimethylisoxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267504
3,5-dimethyl-4-[2-methyl-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]isoxazole
CID 86267305
[5-(3,5-dimethylisoxazol-4-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanol
CID 86267505
4-[[5-(3,5-dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-phenyl-piperidine-1-carboxamide
CID 117628251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one (CID 158656431) is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one is CC(C)c1c(-c2cccnc2)noc1CC(=O)Cc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.
What is the InChIKey of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one?
The InChIKey is ICETYOXRTRQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-19(2)27-26(39-35-28(27)22-4-3-9-31-17-22)15-23(37)14-20-5-7-21(8-6-20)25-16-24-29(34-25)32-18-33-30(24)36-10-12-38-13-11-36/h3-9,16-19H,10-15H2,1-2H3,(H,32,33,34).
What are the key properties of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one?
1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one has a molecular weight of 522.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-(4-propan-2-yl-3-pyridin-3-yl-1,2-oxazol-5-yl)propan-2-one is sourced from PubChem (CID 158656431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).