N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide

C27H30ClN5O2 — CID 22180008

IUPACN-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O2/c1-4-22(32(18-27(2,3)29)25(34)20-12-14-21(28)15-13-20)24-30-33-16-8-11-23(33)26(35)31(24)17-19-9-6-5-7-10-19/h5-16,22H,4,17-18,29H2,1-3H3
InChIKeySTFZGEHJBDMPNV-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.53
Rot. Bonds8

About N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide

N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (PubChem CID 22180008) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
PubChem CID22180008
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC NameN-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
SMILESCCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O2/c1-4-22(32(18-27(2,3)29)25(34)20-12-14-21(28)15-13-20)24-30-33-16-8-11-23(33)26(35)31(24)17-19-9-6-5-7-10-19/h5-16,22H,4,17-18,29H2,1-3H3
InChIKeySTFZGEHJBDMPNV-UHFFFAOYSA-N
XLogP4.53
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide (CID 22180008) is N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
The InChIKey is STFZGEHJBDMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-4-22(32(18-27(2,3)29)25(34)20-12-14-21(28)15-13-20)24-30-33-16-8-11-23(33)26(35)31(24)17-19-9-6-5-7-10-19/h5-16,22H,4,17-18,29H2,1-3H3.
What are the key properties of N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide?
N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide has a molecular weight of 492.02 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide is sourced from PubChem (CID 22180008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).