5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid

C25H27N5O5 — CID 139331134

IUPAC5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c2c(-c2noc(C4CC4)c2C(=O)O)cn3C(C)C)c(OC)c1
InChIInChI=1S/C25H27N5O5/c1-13(2)30-11-17(21-20(25(31)32)22(35-29-21)14-5-6-14)19-23(27-12-28-24(19)30)26-10-15-7-8-16(33-3)9-18(15)34-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,31,32)(H,26,27,28)
InChIKeyVOEOSBXVRZITGA-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.87
Rot. Bonds9

About 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid

5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 139331134) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID139331134
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c2c(-c2noc(C4CC4)c2C(=O)O)cn3C(C)C)c(OC)c1
InChIInChI=1S/C25H27N5O5/c1-13(2)30-11-17(21-20(25(31)32)22(35-29-21)14-5-6-14)19-23(27-12-28-24(19)30)26-10-15-7-8-16(33-3)9-18(15)34-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,31,32)(H,26,27,28)
InChIKeyVOEOSBXVRZITGA-UHFFFAOYSA-N
XLogP4.87
TPSA124.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
CID 163256835
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
CID 163256871
(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 163256880
CID 163256906
CID 163256906
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
4-[(2-methoxy-4-propan-2-yloxyphenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 154177181
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid (CID 139331134) is 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid is COc1ccc(CNc2ncnc3c2c(-c2noc(C4CC4)c2C(=O)O)cn3C(C)C)c(OC)c1.
What is the InChIKey of 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is VOEOSBXVRZITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-13(2)30-11-17(21-20(25(31)32)22(35-29-21)14-5-6-14)19-23(27-12-28-24(19)30)26-10-15-7-8-16(33-3)9-18(15)34-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,31,32)(H,26,27,28).
What are the key properties of 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid?
5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 139331134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).