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

C28H33N5O4 — CID 11214263

IUPACN-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H33N5O4/c1-18(2)16-29-25(34)10-9-19-7-6-8-22(13-19)33-12-11-20-17-30-28(32-27(20)33)31-21-14-23(35-3)26(37-5)24(15-21)36-4/h6-8,11-15,17-18H,9-10,16H2,1-5H3,(H,29,34)(H,30,31,32)
InChIKeyWHOFQPMYVHXKLL-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.89
Rot. Bonds11

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

N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide (PubChem CID 11214263) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
PubChem CID11214263
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC NameN-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H33N5O4/c1-18(2)16-29-25(34)10-9-19-7-6-8-22(13-19)33-12-11-20-17-30-28(32-27(20)33)31-21-14-23(35-3)26(37-5)24(15-21)36-4/h6-8,11-15,17-18H,9-10,16H2,1-5H3,(H,29,34)(H,30,31,32)
InChIKeyWHOFQPMYVHXKLL-UHFFFAOYSA-N
XLogP4.89
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The IUPAC name of N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide (CID 11214263) is N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The canonical SMILES for N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide is COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
The InChIKey is WHOFQPMYVHXKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(2)16-29-25(34)10-9-19-7-6-8-22(13-19)33-12-11-20-17-30-28(32-27(20)33)31-21-14-23(35-3)26(37-5)24(15-21)36-4/h6-8,11-15,17-18H,9-10,16H2,1-5H3,(H,29,34)(H,30,31,32).
What are the key properties of N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide?
N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide has a molecular weight of 503.60 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide is sourced from PubChem (CID 11214263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).