(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

C30H33N9O2 — CID 170967296

IUPAC(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnn3ccc(C4CCN(C(=O)/C=C/CN(C)C)CC4)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C30H33N9O2/c1-21-17-23(6-7-26(21)41-24-10-15-38-27(18-24)31-19-33-38)35-30-29-25(11-16-39(29)34-20-32-30)22-8-13-37(14-9-22)28(40)5-4-12-36(2)3/h4-7,10-11,15-20,22H,8-9,12-14H2,1-3H3,(H,32,34,35)/b5-4+
InChIKeyILNQLWGODADTLL-SNAWJCMRSA-N
MW551.66 g/mol
LogP4.44
Rot. Bonds8

About (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 170967296) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
PubChem CID170967296
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnn3ccc(C4CCN(C(=O)/C=C/CN(C)C)CC4)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C30H33N9O2/c1-21-17-23(6-7-26(21)41-24-10-15-38-27(18-24)31-19-33-38)35-30-29-25(11-16-39(29)34-20-32-30)22-8-13-37(14-9-22)28(40)5-4-12-36(2)3/h4-7,10-11,15-20,22H,8-9,12-14H2,1-3H3,(H,32,34,35)/b5-4+
InChIKeyILNQLWGODADTLL-SNAWJCMRSA-N
XLogP4.44
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (CID 170967296) is (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)/C=C/CN(C)C)CC4)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is ILNQLWGODADTLL-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-21-17-23(6-7-26(21)41-24-10-15-38-27(18-24)31-19-33-38)35-30-29-25(11-16-39(29)34-20-32-30)22-8-13-37(14-9-22)28(40)5-4-12-36(2)3/h4-7,10-11,15-20,22H,8-9,12-14H2,1-3H3,(H,32,34,35)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 551.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 170967296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).