1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C32H30N6O3 — CID 155310129

IUPAC1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(-c3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C)ccc21
InChIInChI=1S/C32H30N6O3/c1-5-27(39)38-15-7-9-20-16-22(11-13-23(20)38)30-28(29-31(33)34-18-35-32(29)37(30)3)21-12-14-24(25(17-21)40-4)41-26-10-6-8-19(2)36-26/h5-6,8,10-14,16-18H,1,7,9,15H2,2-4H3,(H2,33,34,35)
InChIKeyAYMJTIZLVNEKAF-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.85
Rot. Bonds6

About 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 155310129) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID155310129
Molecular FormulaC32H30N6O3
Molecular Weight546.63 g/mol
Exact Mass546.24
IUPAC Name1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(-c3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C)ccc21
InChIInChI=1S/C32H30N6O3/c1-5-27(39)38-15-7-9-20-16-22(11-13-23(20)38)30-28(29-31(33)34-18-35-32(29)37(30)3)21-12-14-24(25(17-21)40-4)41-26-10-6-8-19(2)36-26/h5-6,8,10-14,16-18H,1,7,9,15H2,2-4H3,(H2,33,34,35)
InChIKeyAYMJTIZLVNEKAF-UHFFFAOYSA-N
XLogP5.85
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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CID 132822387
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CID 53245702
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CID 3233241
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CID 44142046
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CID 44142054
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CID 54587151
CID 54587151

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 155310129) is 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(-c3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C)ccc21.
What is the InChIKey of 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is AYMJTIZLVNEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-5-27(39)38-15-7-9-20-16-22(11-13-23(20)38)30-28(29-31(33)34-18-35-32(29)37(30)3)21-12-14-24(25(17-21)40-4)41-26-10-6-8-19(2)36-26/h5-6,8,10-14,16-18H,1,7,9,15H2,2-4H3,(H2,33,34,35).
What are the key properties of 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 546.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155310129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).