N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide

C25H27N5O3 — CID 44528598

IUPACN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)CC(C)C)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C25H27N5O3/c1-15(2)10-23(31)28-17-7-5-6-16(11-17)19-13-26-24-20(19)14-27-25(30-24)29-18-8-9-21(32-3)22(12-18)33-4/h5-9,11-15H,10H2,1-4H3,(H,28,31)(H2,26,27,29,30)
InChIKeyAVUMLFWVXLKHQU-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide

N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide (PubChem CID 44528598) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide
PubChem CID44528598
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)CC(C)C)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C25H27N5O3/c1-15(2)10-23(31)28-17-7-5-6-16(11-17)19-13-26-24-20(19)14-27-25(30-24)29-18-8-9-21(32-3)22(12-18)33-4/h5-9,11-15H,10H2,1-4H3,(H,28,31)(H2,26,27,29,30)
InChIKeyAVUMLFWVXLKHQU-UHFFFAOYSA-N
XLogP5.37
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide (CID 44528598) is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)CC(C)C)c4)c[nH]c3n2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The InChIKey is AVUMLFWVXLKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)10-23(31)28-17-7-5-6-16(11-17)19-13-26-24-20(19)14-27-25(30-24)29-18-8-9-21(32-3)22(12-18)33-4/h5-9,11-15H,10H2,1-4H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide has a molecular weight of 445.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 44528598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).