4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide

C25H23N7O2 — CID 70029030

IUPAC4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
SMILESCN(CC(N)=O)c1nccc(-c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)n1
InChIInChI=1S/C25H23N7O2/c1-32(15-23(27)33)25-29-11-9-21(31-25)17-3-5-18(6-4-17)24(34)28-10-8-16-2-7-22-20(12-16)19(13-26)14-30-22/h2-7,9,11-12,14,30H,8,10,15H2,1H3,(H2,27,33)(H,28,34)
InChIKeyFBYYLCFHLBTLHQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.39
Rot. Bonds8

About 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide

4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide (PubChem CID 70029030) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
PubChem CID70029030
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
SMILESCN(CC(N)=O)c1nccc(-c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)n1
InChIInChI=1S/C25H23N7O2/c1-32(15-23(27)33)25-29-11-9-21(31-25)17-3-5-18(6-4-17)24(34)28-10-8-16-2-7-22-20(12-16)19(13-26)14-30-22/h2-7,9,11-12,14,30H,8,10,15H2,1H3,(H2,27,33)(H,28,34)
InChIKeyFBYYLCFHLBTLHQ-UHFFFAOYSA-N
XLogP2.39
TPSA140.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The IUPAC name of 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide (CID 70029030) is 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide is CN(CC(N)=O)c1nccc(-c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)n1.
What is the InChIKey of 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The InChIKey is FBYYLCFHLBTLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-32(15-23(27)33)25-29-11-9-21(31-25)17-3-5-18(6-4-17)24(34)28-10-8-16-2-7-22-20(12-16)19(13-26)14-30-22/h2-7,9,11-12,14,30H,8,10,15H2,1H3,(H2,27,33)(H,28,34).
What are the key properties of 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide has a molecular weight of 453.51 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide is sourced from PubChem (CID 70029030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).