N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C31H28N6O2 — CID 155309005

IUPACN-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4c(c3)CO[C@@H]4c3cccc(C)n3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C31H28N6O2/c1-17(2)31(38)36-22-11-8-19(9-12-22)27-25(26-29(32)33-16-34-30(26)37(27)4)20-10-13-23-21(14-20)15-39-28(23)24-7-5-6-18(3)35-24/h5-14,16,28H,1,15H2,2-4H3,(H,36,38)(H2,32,33,34)/t28-/m0/s1
InChIKeyPAGRWIZNCDPQRL-NDEPHWFRSA-N
MW516.61 g/mol
LogP5.72
Rot. Bonds5

About N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309005) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309005
Molecular FormulaC31H28N6O2
Molecular Weight516.61 g/mol
Exact Mass516.23
IUPAC NameN-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4c(c3)CO[C@@H]4c3cccc(C)n3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C31H28N6O2/c1-17(2)31(38)36-22-11-8-19(9-12-22)27-25(26-29(32)33-16-34-30(26)37(27)4)20-10-13-23-21(14-20)15-39-28(23)24-7-5-6-18(3)35-24/h5-14,16,28H,1,15H2,2-4H3,(H,36,38)(H2,32,33,34)/t28-/m0/s1
InChIKeyPAGRWIZNCDPQRL-NDEPHWFRSA-N
XLogP5.72
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309005) is N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4c(c3)CO[C@@H]4c3cccc(C)n3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is PAGRWIZNCDPQRL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28N6O2/c1-17(2)31(38)36-22-11-8-19(9-12-22)27-25(26-29(32)33-16-34-30(26)37(27)4)20-10-13-23-21(14-20)15-39-28(23)24-7-5-6-18(3)35-24/h5-14,16,28H,1,15H2,2-4H3,(H,36,38)(H2,32,33,34)/t28-/m0/s1.
What are the key properties of N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 516.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[(1S)-1-(6-methyl-2-pyridinyl)-1,3-dihydro-2-benzofuran-5-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).