2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C29H34N6O2 — CID 155535159

IUPAC2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(n2cc(-c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)cn2)CC1
InChIInChI=1S/C29H34N6O2/c1-19-6-5-7-22(14-19)20(2)31-29-26-15-23(8-9-27(26)32-21(3)33-29)24-16-30-35(17-24)25-10-12-34(13-11-25)28(36)18-37-4/h5-9,14-17,20,25H,10-13,18H2,1-4H3,(H,31,32,33)/t20-/m1/s1
InChIKeyQYCJYAAOSDNVOG-HXUWFJFHSA-N
MW498.63 g/mol
LogP5.09
Rot. Bonds7

About 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 155535159) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID155535159
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(n2cc(-c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)cn2)CC1
InChIInChI=1S/C29H34N6O2/c1-19-6-5-7-22(14-19)20(2)31-29-26-15-23(8-9-27(26)32-21(3)33-29)24-16-30-35(17-24)25-10-12-34(13-11-25)28(36)18-37-4/h5-9,14-17,20,25H,10-13,18H2,1-4H3,(H,31,32,33)/t20-/m1/s1
InChIKeyQYCJYAAOSDNVOG-HXUWFJFHSA-N
XLogP5.09
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 155535159) is 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(n2cc(-c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)cn2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is QYCJYAAOSDNVOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-19-6-5-7-22(14-19)20(2)31-29-26-15-23(8-9-27(26)32-21(3)33-29)24-16-30-35(17-24)25-10-12-34(13-11-25)28(36)18-37-4/h5-9,14-17,20,25H,10-13,18H2,1-4H3,(H,31,32,33)/t20-/m1/s1.
What are the key properties of 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 498.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).