6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C27H29N9 — CID 118032853

IUPAC6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H29N9/c1-27(2,22-7-5-4-6-8-22)23-15-28-26(29-16-23)35-11-9-34(10-12-35)25-24-13-20(18-36(24)32-19-30-25)21-14-31-33(3)17-21/h4-8,13-19H,9-12H2,1-3H3
InChIKeyCDDZQGUAUSHZFZ-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.57
Rot. Bonds5

About 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032853) has the molecular formula C27H29N9 and a molecular weight of 479.59 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032853
Molecular FormulaC27H29N9
Molecular Weight479.59 g/mol
Exact Mass479.25
IUPAC Name6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H29N9/c1-27(2,22-7-5-4-6-8-22)23-15-28-26(29-16-23)35-11-9-34(10-12-35)25-24-13-20(18-36(24)32-19-30-25)21-14-31-33(3)17-21/h4-8,13-19H,9-12H2,1-3H3
InChIKeyCDDZQGUAUSHZFZ-UHFFFAOYSA-N
XLogP3.57
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 118032853) is 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccccc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is CDDZQGUAUSHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9/c1-27(2,22-7-5-4-6-8-22)23-15-28-26(29-16-23)35-11-9-34(10-12-35)25-24-13-20(18-36(24)32-19-30-25)21-14-31-33(3)17-21/h4-8,13-19H,9-12H2,1-3H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 479.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-4-[4-[5-(2-phenylpropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).