N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide

C26H30N8O4 — CID 142498448

IUPACN-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
SMILESCOc1c(O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1C(=O)NCC1CC1
InChIInChI=1S/C26H30N8O4/c1-38-23-19(25(37)27-12-16-6-7-16)10-18(11-21(23)36)32-13-22(28-15-32)29-24-20-5-3-9-34(20)31-26(30-24)33-8-2-4-17(33)14-35/h3,5,9-11,13,15-17,35-36H,2,4,6-8,12,14H2,1H3,(H,27,37)(H,29,30,31)/t17-/m0/s1
InChIKeyZXWMRAGIBCSTLZ-KRWDZBQOSA-N
MW518.58 g/mol
LogP2.47
Rot. Bonds9

About N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide

N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide (PubChem CID 142498448) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
PubChem CID142498448
Molecular FormulaC26H30N8O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC NameN-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
SMILESCOc1c(O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1C(=O)NCC1CC1
InChIInChI=1S/C26H30N8O4/c1-38-23-19(25(37)27-12-16-6-7-16)10-18(11-21(23)36)32-13-22(28-15-32)29-24-20-5-3-9-34(20)31-26(30-24)33-8-2-4-17(33)14-35/h3,5,9-11,13,15-17,35-36H,2,4,6-8,12,14H2,1H3,(H,27,37)(H,29,30,31)/t17-/m0/s1
InChIKeyZXWMRAGIBCSTLZ-KRWDZBQOSA-N
XLogP2.47
TPSA142.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide (CID 142498448) is N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide is COc1c(O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1C(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide?
The InChIKey is ZXWMRAGIBCSTLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-38-23-19(25(37)27-12-16-6-7-16)10-18(11-21(23)36)32-13-22(28-15-32)29-24-20-5-3-9-34(20)31-26(30-24)33-8-2-4-17(33)14-35/h3,5,9-11,13,15-17,35-36H,2,4,6-8,12,14H2,1H3,(H,27,37)(H,29,30,31)/t17-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide?
N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide has a molecular weight of 518.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 142498448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).