N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide

C21H28N6OS — CID 146148293

IUPACN-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide
SMILESO=C(CCCc1ccsc1)NCCN1CCC(Nc2ncnn3cccc23)CC1
InChIInChI=1S/C21H28N6OS/c28-20(5-1-3-17-8-14-29-15-17)22-9-13-26-11-6-18(7-12-26)25-21-19-4-2-10-27(19)24-16-23-21/h2,4,8,10,14-16,18H,1,3,5-7,9,11-13H2,(H,22,28)(H,23,24,25)
InChIKeyUJQFBVWPQAMTDR-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.81
Rot. Bonds9

About N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide

N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide (PubChem CID 146148293) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide
PubChem CID146148293
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide
SMILESO=C(CCCc1ccsc1)NCCN1CCC(Nc2ncnn3cccc23)CC1
InChIInChI=1S/C21H28N6OS/c28-20(5-1-3-17-8-14-29-15-17)22-9-13-26-11-6-18(7-12-26)25-21-19-4-2-10-27(19)24-16-23-21/h2,4,8,10,14-16,18H,1,3,5-7,9,11-13H2,(H,22,28)(H,23,24,25)
InChIKeyUJQFBVWPQAMTDR-UHFFFAOYSA-N
XLogP2.81
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide?
The IUPAC name of N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide (CID 146148293) is N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide.
What is the SMILES notation for N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide?
The canonical SMILES for N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide is O=C(CCCc1ccsc1)NCCN1CCC(Nc2ncnn3cccc23)CC1.
What is the InChIKey of N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide?
The InChIKey is UJQFBVWPQAMTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c28-20(5-1-3-17-8-14-29-15-17)22-9-13-26-11-6-18(7-12-26)25-21-19-4-2-10-27(19)24-16-23-21/h2,4,8,10,14-16,18H,1,3,5-7,9,11-13H2,(H,22,28)(H,23,24,25).
What are the key properties of N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide?
N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide has a molecular weight of 412.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)piperidin-1-yl]ethyl]-4-thiophen-3-ylbutanamide is sourced from PubChem (CID 146148293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).