4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C24H39N5O — CID 138544222

IUPAC4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCCC(C)Nc1ncc2c(C3CCNCC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H39N5O/c1-3-4-5-6-17(2)27-24-26-16-23-21(18-11-13-25-14-12-18)15-22(29(23)28-24)19-7-9-20(30)10-8-19/h15-20,25,30H,3-14H2,1-2H3,(H,27,28)
InChIKeyPWBRTNOPQDNMQK-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.60
Rot. Bonds8

About 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138544222) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138544222
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCCC(C)Nc1ncc2c(C3CCNCC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H39N5O/c1-3-4-5-6-17(2)27-24-26-16-23-21(18-11-13-25-14-12-18)15-22(29(23)28-24)19-7-9-20(30)10-8-19/h15-20,25,30H,3-14H2,1-2H3,(H,27,28)
InChIKeyPWBRTNOPQDNMQK-UHFFFAOYSA-N
XLogP4.60
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138544222) is 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCCC(C)Nc1ncc2c(C3CCNCC3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is PWBRTNOPQDNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-3-4-5-6-17(2)27-24-26-16-23-21(18-11-13-25-14-12-18)15-22(29(23)28-24)19-7-9-20(30)10-8-19/h15-20,25,30H,3-14H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 413.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138544222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).