tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate

C24H33N7O3 — CID 177177950

IUPACtert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cc(N3CC[C@@H](N(C)C)C3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)28-18-8-7-15(11-19(18)33-6)17-12-20(30-10-9-16(13-30)29(4)5)31-21(17)22(25)26-14-27-31/h7-8,11-12,14,16H,9-10,13H2,1-6H3,(H,28,32)(H2,25,26,27)/t16-/m1/s1
InChIKeyDSLQRPFUBNTDCJ-MRXNPFEDSA-N
MW467.57 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate

tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate (PubChem CID 177177950) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
PubChem CID177177950
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Nametert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cc(N3CC[C@@H](N(C)C)C3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)28-18-8-7-15(11-19(18)33-6)17-12-20(30-10-9-16(13-30)29(4)5)31-21(17)22(25)26-14-27-31/h7-8,11-12,14,16H,9-10,13H2,1-6H3,(H,28,32)(H2,25,26,27)/t16-/m1/s1
InChIKeyDSLQRPFUBNTDCJ-MRXNPFEDSA-N
XLogP3.47
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-amino-7-[4-(diethylamino)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177897
tert-butyl N-[4-[4-amino-7-[4-(2-aminoethyl)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177900
tert-butyl N-[4-[4-amino-7-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177962
tert-butyl N-[4-[4-amino-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177911
tert-butyl N-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]carbamate
CID 175110264
N-(4-amino-2-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63166002
tert-butyl N-[7-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]carbamate
CID 170177481
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate
CID 170177430
tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
CID 18791280
tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 150607583
1-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59231938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate (CID 177177950) is tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate is COc1cc(-c2cc(N3CC[C@@H](N(C)C)C3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate?
The InChIKey is DSLQRPFUBNTDCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)28-18-8-7-15(11-19(18)33-6)17-12-20(30-10-9-16(13-30)29(4)5)31-21(17)22(25)26-14-27-31/h7-8,11-12,14,16H,9-10,13H2,1-6H3,(H,28,32)(H2,25,26,27)/t16-/m1/s1.
What are the key properties of tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate?
tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-amino-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 177177950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).