2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one

C29H34N6O3 — CID 56945615

IUPAC2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C29H34N6O3/c1-29(2,30)27(36)34-15-13-19(14-16-34)20-9-11-23(26(17-20)38-4)32-28-31-18-21-10-12-24(35(21)33-28)22-7-5-6-8-25(22)37-3/h5-12,17-19H,13-16,30H2,1-4H3,(H,32,33)
InChIKeyNBLXWOQTZXCMKV-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.60
Rot. Bonds7

About 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one

2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 56945615) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID56945615
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C29H34N6O3/c1-29(2,30)27(36)34-15-13-19(14-16-34)20-9-11-23(26(17-20)38-4)32-28-31-18-21-10-12-24(35(21)33-28)22-7-5-6-8-25(22)37-3/h5-12,17-19H,13-16,30H2,1-4H3,(H,32,33)
InChIKeyNBLXWOQTZXCMKV-UHFFFAOYSA-N
XLogP4.60
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one (CID 56945615) is 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one is COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is NBLXWOQTZXCMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-29(2,30)27(36)34-15-13-19(14-16-34)20-9-11-23(26(17-20)38-4)32-28-31-18-21-10-12-24(35(21)33-28)22-7-5-6-8-25(22)37-3/h5-12,17-19H,13-16,30H2,1-4H3,(H,32,33).
What are the key properties of 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one?
2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 514.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56945615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).