3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide

C27H33N9O2 — CID 70902220

IUPAC3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4NC(=O)CC(C)(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O2/c1-18-16-22(32-31-18)29-24-21-10-7-11-36(21)33-26(30-24)35-14-12-34(13-15-35)25(38)19-8-5-6-9-20(19)28-23(37)17-27(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)
InChIKeyGFBVJUNRUMQUBV-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.84
Rot. Bonds6

About 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide

3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide (PubChem CID 70902220) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide
PubChem CID70902220
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4NC(=O)CC(C)(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O2/c1-18-16-22(32-31-18)29-24-21-10-7-11-36(21)33-26(30-24)35-14-12-34(13-15-35)25(38)19-8-5-6-9-20(19)28-23(37)17-27(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)
InChIKeyGFBVJUNRUMQUBV-UHFFFAOYSA-N
XLogP3.84
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide (CID 70902220) is 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide is Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4NC(=O)CC(C)(C)C)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide?
The InChIKey is GFBVJUNRUMQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-18-16-22(32-31-18)29-24-21-10-7-11-36(21)33-26(30-24)35-14-12-34(13-15-35)25(38)19-8-5-6-9-20(19)28-23(37)17-27(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,28,37)(H2,29,30,31,32,33).
What are the key properties of 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide?
3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide has a molecular weight of 515.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]butanamide is sourced from PubChem (CID 70902220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).