4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C27H38N6O2 — CID 138544508

IUPAC4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCC(C)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38N6O2/c1-19(18-35-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)17-32-13-11-28-12-14-32/h3-6,15-16,19,22-23,28,34H,7-14,17-18H2,1-2H3,(H,30,31)
InChIKeySGEAAFUUXXFVST-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.27
Rot. Bonds8

About 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138544508) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138544508
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCC(C)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38N6O2/c1-19(18-35-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)17-32-13-11-28-12-14-32/h3-6,15-16,19,22-23,28,34H,7-14,17-18H2,1-2H3,(H,30,31)
InChIKeySGEAAFUUXXFVST-UHFFFAOYSA-N
XLogP3.27
TPSA86.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138544508) is 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COCC(C)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is SGEAAFUUXXFVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19(18-35-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)17-32-13-11-28-12-14-32/h3-6,15-16,19,22-23,28,34H,7-14,17-18H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 478.64 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138544508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).