N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide

C28H34N6O4 — CID 11203157

IUPACN-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H34N6O4/c1-33(2)14-12-29-25(35)10-9-19-7-6-8-22(15-19)34-13-11-20-18-30-28(32-27(20)34)31-21-16-23(36-3)26(38-5)24(17-21)37-4/h6-8,11,13,15-18H,9-10,12,14H2,1-5H3,(H,29,35)(H,30,31,32)
InChIKeyZQIBEDNSJLQSCA-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.80
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide

N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide (PubChem CID 11203157) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
PubChem CID11203157
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H34N6O4/c1-33(2)14-12-29-25(35)10-9-19-7-6-8-22(15-19)34-13-11-20-18-30-28(32-27(20)34)31-21-16-23(36-3)26(38-5)24(17-21)37-4/h6-8,11,13,15-18H,9-10,12,14H2,1-5H3,(H,29,35)(H,30,31,32)
InChIKeyZQIBEDNSJLQSCA-UHFFFAOYSA-N
XLogP3.80
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide (CID 11203157) is N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide is COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The InChIKey is ZQIBEDNSJLQSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-33(2)14-12-29-25(35)10-9-19-7-6-8-22(15-19)34-13-11-20-18-30-28(32-27(20)34)31-21-16-23(36-3)26(38-5)24(17-21)37-4/h6-8,11,13,15-18H,9-10,12,14H2,1-5H3,(H,29,35)(H,30,31,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide has a molecular weight of 518.62 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide is sourced from PubChem (CID 11203157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).