N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

C27H30ClN5O2 — CID 22179996

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30ClN5O2/c1-3-22(31(17-7-16-29)26(34)21-12-10-19(2)11-13-21)25-30-33-23(14-15-24(33)28)27(35)32(25)18-20-8-5-4-6-9-20/h4-6,8-15,22H,3,7,16-18,29H2,1-2H3
InChIKeyYKYLFOAUDQVKCU-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.45
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (PubChem CID 22179996) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
PubChem CID22179996
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30ClN5O2/c1-3-22(31(17-7-16-29)26(34)21-12-10-19(2)11-13-21)25-30-33-23(14-15-24(33)28)27(35)32(25)18-20-8-5-4-6-9-20/h4-6,8-15,22H,3,7,16-18,29H2,1-2H3
InChIKeyYKYLFOAUDQVKCU-UHFFFAOYSA-N
XLogP4.45
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 15984121
N-(3-aminopropyl)-N-[1-(3-benzyl-6-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22179983
N-(3-aminopropyl)-N-[(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 22180029
N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22180046
N-(3-amino-3-methylbutyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
CID 22180056
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
CID 22180071
5-Chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412237
5-Chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412261
5-Chloro-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412266
5-Chloro-2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412270
5-Chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412272

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide (CID 22179996) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is YKYLFOAUDQVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-3-22(31(17-7-16-29)26(34)21-12-10-19(2)11-13-21)25-30-33-23(14-15-24(33)28)27(35)32(25)18-20-8-5-4-6-9-20/h4-6,8-15,22H,3,7,16-18,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 492.02 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 22179996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).