ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate

C25H27N7O4 — CID 58548215

IUPACethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)c1
InChIInChI=1S/C25H27N7O4/c1-3-36-21(33)9-5-15-4-8-19(18(10-15)24(34)26-2)32-25(35)22-23(30-17-11-27-14-28-12-17)29-13-20(31-22)16-6-7-16/h4,8,10-14,16H,3,5-7,9H2,1-2H3,(H,26,34)(H,29,30)(H,32,35)
InChIKeyRTDCAEHFYAPNFR-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.00
Rot. Bonds10

About ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate

ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate (PubChem CID 58548215) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
PubChem CID58548215
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Nameethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)c1
InChIInChI=1S/C25H27N7O4/c1-3-36-21(33)9-5-15-4-8-19(18(10-15)24(34)26-2)32-25(35)22-23(30-17-11-27-14-28-12-17)29-13-20(31-22)16-6-7-16/h4,8,10-14,16H,3,5-7,9H2,1-2H3,(H,26,34)(H,29,30)(H,32,35)
InChIKeyRTDCAEHFYAPNFR-UHFFFAOYSA-N
XLogP3.00
TPSA148.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate (CID 58548215) is ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)c1.
What is the InChIKey of ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate?
The InChIKey is RTDCAEHFYAPNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-3-36-21(33)9-5-15-4-8-19(18(10-15)24(34)26-2)32-25(35)22-23(30-17-11-27-14-28-12-17)29-13-20(31-22)16-6-7-16/h4,8,10-14,16H,3,5-7,9H2,1-2H3,(H,26,34)(H,29,30)(H,32,35).
What are the key properties of ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate?
ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate has a molecular weight of 489.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 58548215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).