N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide

C29H26N6O2 — CID 155309598

IUPACN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H26N6O2/c1-5-24(36)34(3)21-13-9-20(10-14-21)27-25(26-28(30)31-17-32-29(26)35(27)4)19-11-15-22(16-12-19)37-23-8-6-7-18(2)33-23/h5-17H,1H2,2-4H3,(H2,30,31,32)
InChIKeyYCBCVRMHOHBFIG-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.53
Rot. Bonds6

About N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 155309598) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
PubChem CID155309598
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC NameN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H26N6O2/c1-5-24(36)34(3)21-13-9-20(10-14-21)27-25(26-28(30)31-17-32-29(26)35(27)4)19-11-15-22(16-12-19)37-23-8-6-7-18(2)33-23/h5-17H,1H2,2-4H3,(H2,30,31,32)
InChIKeyYCBCVRMHOHBFIG-UHFFFAOYSA-N
XLogP5.53
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide (CID 155309598) is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is YCBCVRMHOHBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-5-24(36)34(3)21-13-9-20(10-14-21)27-25(26-28(30)31-17-32-29(26)35(27)4)19-11-15-22(16-12-19)37-23-8-6-7-18(2)33-23/h5-17H,1H2,2-4H3,(H2,30,31,32).
What are the key properties of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?
N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 490.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155309598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).