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

C27H32N8O4 — CID 166003499

IUPACN-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC
InChIInChI=1S/C27H32N8O4/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32)/t18-/m0/s1
InChIKeyLJBYLWKMBQEWMY-SFHVURJKSA-N
MW532.61 g/mol
LogP2.78
Rot. Bonds10

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

N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide (PubChem CID 166003499) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
PubChem CID166003499
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC NameN-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC
InChIInChI=1S/C27H32N8O4/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32)/t18-/m0/s1
InChIKeyLJBYLWKMBQEWMY-SFHVURJKSA-N
XLogP2.78
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide (CID 166003499) is N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.
What is the InChIKey of N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?
The InChIKey is LJBYLWKMBQEWMY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32)/t18-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?
N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide has a molecular weight of 532.61 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 166003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).