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

C25H35N7O3 — CID 177177900

IUPACtert-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
SMILESCOc1cc(-c2cc(N3CCC(CCN)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N7O3/c1-25(2,3)35-24(33)30-19-6-5-17(13-20(19)34-4)18-14-21(32-22(18)23(27)28-15-29-32)31-11-8-16(7-10-26)9-12-31/h5-6,13-16H,7-12,26H2,1-4H3,(H,30,33)(H2,27,28,29)
InChIKeyYMWFTFQKEWCLSG-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 177177900) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177177900
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Nametert-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
SMILESCOc1cc(-c2cc(N3CCC(CCN)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N7O3/c1-25(2,3)35-24(33)30-19-6-5-17(13-20(19)34-4)18-14-21(32-22(18)23(27)28-15-29-32)31-11-8-16(7-10-26)9-12-31/h5-6,13-16H,7-12,26H2,1-4H3,(H,30,33)(H2,27,28,29)
InChIKeyYMWFTFQKEWCLSG-UHFFFAOYSA-N
XLogP3.90
TPSA133.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177950
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-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 59231974
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(N3CCC(CCN)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is YMWFTFQKEWCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-25(2,3)35-24(33)30-19-6-5-17(13-20(19)34-4)18-14-21(32-22(18)23(27)28-15-29-32)31-11-8-16(7-10-26)9-12-31/h5-6,13-16H,7-12,26H2,1-4H3,(H,30,33)(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 481.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177177900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).