2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C35H39N9O2 — CID 155543933

IUPAC2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)c(CN6CCC(N(C)C)CC6)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C35H39N9O2/c1-22-12-17-43-31(22)35(46)44(27-8-6-5-7-9-27)34(40-43)23(2)39-33-30-28(19-36-32(30)37-21-38-33)24-10-11-29(45)25(18-24)20-42-15-13-26(14-16-42)41(3)4/h5-12,17-19,21,23,26,45H,13-16,20H2,1-4H3,(H2,36,37,38,39)/t23-/m0/s1
InChIKeyRTJKOLIMBPYBJS-QHCPKHFHSA-N
MW617.76 g/mol
LogP5.14
Rot. Bonds8

About 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155543933) has the molecular formula C35H39N9O2 and a molecular weight of 617.76 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID155543933
Molecular FormulaC35H39N9O2
Molecular Weight617.76 g/mol
Exact Mass617.32
IUPAC Name2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)c(CN6CCC(N(C)C)CC6)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C35H39N9O2/c1-22-12-17-43-31(22)35(46)44(27-8-6-5-7-9-27)34(40-43)23(2)39-33-30-28(19-36-32(30)37-21-38-33)24-10-11-29(45)25(18-24)20-42-15-13-26(14-16-42)41(3)4/h5-12,17-19,21,23,26,45H,13-16,20H2,1-4H3,(H2,36,37,38,39)/t23-/m0/s1
InChIKeyRTJKOLIMBPYBJS-QHCPKHFHSA-N
XLogP5.14
TPSA119.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 155543933) is 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)c(CN6CCC(N(C)C)CC6)c5)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RTJKOLIMBPYBJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39N9O2/c1-22-12-17-43-31(22)35(46)44(27-8-6-5-7-9-27)34(40-43)23(2)39-33-30-28(19-36-32(30)37-21-38-33)24-10-11-29(45)25(18-24)20-42-15-13-26(14-16-42)41(3)4/h5-12,17-19,21,23,26,45H,13-16,20H2,1-4H3,(H2,36,37,38,39)/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 617.76 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155543933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).