5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine

C30H33N10O3S- — CID 90345025

IUPAC5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(CNS(=O)[O-])cc6[nH]ccc56)c34)nc(OCCN3CCCC3)c12
InChIInChI=1S/C30H34N10O3S/c1-18-6-10-40-26(18)30(43-12-11-39-8-3-4-9-39)37-27(38-40)19(2)36-29-25-23(16-32-28(25)33-17-34-29)22-13-20(15-35-44(41)42)14-24-21(22)5-7-31-24/h5-7,10,13-14,16-17,19,31,35H,3-4,8-9,11-12,15H2,1-2H3,(H,41,42)(H2,32,33,34,36)/p-1
InChIKeyMFNREUJIEALVKW-UHFFFAOYSA-M
MW613.73 g/mol
LogP3.99
Rot. Bonds11

About 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine

5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 90345025) has the molecular formula C30H33N10O3S- and a molecular weight of 613.73 g/mol. Its IUPAC name is 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID90345025
Molecular FormulaC30H33N10O3S-
Molecular Weight613.73 g/mol
Exact Mass613.25
IUPAC Name5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(CNS(=O)[O-])cc6[nH]ccc56)c34)nc(OCCN3CCCC3)c12
InChIInChI=1S/C30H34N10O3S/c1-18-6-10-40-26(18)30(43-12-11-39-8-3-4-9-39)37-27(38-40)19(2)36-29-25-23(16-32-28(25)33-17-34-29)22-13-20(15-35-44(41)42)14-24-21(22)5-7-31-24/h5-7,10,13-14,16-17,19,31,35H,3-4,8-9,11-12,15H2,1-2H3,(H,41,42)(H2,32,33,34,36)/p-1
InChIKeyMFNREUJIEALVKW-UHFFFAOYSA-M
XLogP3.99
TPSA164.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine (CID 90345025) is 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine is Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(CNS(=O)[O-])cc6[nH]ccc56)c34)nc(OCCN3CCCC3)c12.
What is the InChIKey of 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is MFNREUJIEALVKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N10O3S/c1-18-6-10-40-26(18)30(43-12-11-39-8-3-4-9-39)37-27(38-40)19(2)36-29-25-23(16-32-28(25)33-17-34-29)22-13-20(15-35-44(41)42)14-24-21(22)5-7-31-24/h5-7,10,13-14,16-17,19,31,35H,3-4,8-9,11-12,15H2,1-2H3,(H,41,42)(H2,32,33,34,36)/p-1.
What are the key properties of 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine?
5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 613.73 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-pyrrolidin-1-ylethoxy)-2-[1-[[5-[6-[(sulfinatoamino)methyl]-1H-indol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 90345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).