5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C30H34N10O2 — CID 137218847

IUPAC5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CCN5CCOCC5)n4)c13)N2
InChIInChI=1S/C30H34N10O2/c1-20-8-11-39-26(20)30(41)40(22-6-4-3-5-7-22)29(36-39)21(2)34-28-25-23(18-31-27(25)32-19-33-28)24-9-10-38(35-24)13-12-37-14-16-42-17-15-37/h3-11,18-19,21,29,36H,12-17H2,1-2H3,(H2,31,32,33,34)/t21-,29?/m0/s1
InChIKeySUSVOEZNDWWFCT-TYKNXJODSA-N
MW566.67 g/mol
LogP3.29
Rot. Bonds8

About 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137218847) has the molecular formula C30H34N10O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137218847
Molecular FormulaC30H34N10O2
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CCN5CCOCC5)n4)c13)N2
InChIInChI=1S/C30H34N10O2/c1-20-8-11-39-26(20)30(41)40(22-6-4-3-5-7-22)29(36-39)21(2)34-28-25-23(18-31-27(25)32-19-33-28)24-9-10-38(35-24)13-12-37-14-16-42-17-15-37/h3-11,18-19,21,29,36H,12-17H2,1-2H3,(H2,31,32,33,34)/t21-,29?/m0/s1
InChIKeySUSVOEZNDWWFCT-TYKNXJODSA-N
XLogP3.29
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137218847) is 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CCN5CCOCC5)n4)c13)N2.
What is the InChIKey of 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SUSVOEZNDWWFCT-TYKNXJODSA-N. The full InChI is InChI=1S/C30H34N10O2/c1-20-8-11-39-26(20)30(41)40(22-6-4-3-5-7-22)29(36-39)21(2)34-28-25-23(18-31-27(25)32-19-33-28)24-9-10-38(35-24)13-12-37-14-16-42-17-15-37/h3-11,18-19,21,29,36H,12-17H2,1-2H3,(H2,31,32,33,34)/t21-,29?/m0/s1.
What are the key properties of 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 566.67 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1S)-1-[[5-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137218847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).