[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C28H36N8O4 — CID 137363533

IUPAC[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CNCC5CC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O4/c1-38-23-11-21(12-24(39-2)26(23)40-3)34-15-25(30-17-34)31-27-22-9-8-19(14-29-13-18-6-7-18)36(22)33-28(32-27)35-10-4-5-20(35)16-37/h8-9,11-12,15,17-18,20,29,37H,4-7,10,13-14,16H2,1-3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyUDVNIYZGCZONKF-FQEVSTJZSA-N
MW548.65 g/mol
LogP3.15
Rot. Bonds12

About [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363533) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363533
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Name[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CNCC5CC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O4/c1-38-23-11-21(12-24(39-2)26(23)40-3)34-15-25(30-17-34)31-27-22-9-8-19(14-29-13-18-6-7-18)36(22)33-28(32-27)35-10-4-5-20(35)16-37/h8-9,11-12,15,17-18,20,29,37H,4-7,10,13-14,16H2,1-3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyUDVNIYZGCZONKF-FQEVSTJZSA-N
XLogP3.15
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363533) is [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CNCC5CC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UDVNIYZGCZONKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-38-23-11-21(12-24(39-2)26(23)40-3)34-15-25(30-17-34)31-27-22-9-8-19(14-29-13-18-6-7-18)36(22)33-28(32-27)35-10-4-5-20(35)16-37/h8-9,11-12,15,17-18,20,29,37H,4-7,10,13-14,16H2,1-3H3,(H,31,32,33)/t20-/m0/s1.
What are the key properties of [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 548.65 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[(cyclopropylmethylamino)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).