N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C28H32N6O4 — CID 11443737

IUPACN-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyPDTQABFRBURQHW-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.02
Rot. Bonds10

About N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11443737) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11443737
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyPDTQABFRBURQHW-UHFFFAOYSA-N
XLogP4.02
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11443737) is N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is PDTQABFRBURQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-9-13-34(26(20)32-28)22-8-6-7-19(15-22)27(35)29-10-14-33-11-4-5-12-33/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11443737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).