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

C27H39N7O3 — CID 177177897

IUPACtert-butyl N-[4-[4-amino-7-[4-(diethylamino)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCCN(CC)C1CCN(c2cc(-c3ccc(NC(=O)OC(C)(C)C)c(OC)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H39N7O3/c1-7-32(8-2)19-11-13-33(14-12-19)23-16-20(24-25(28)29-17-30-34(23)24)18-9-10-21(22(15-18)36-6)31-26(35)37-27(3,4)5/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,31,35)(H2,28,29,30)
InChIKeyTVVDQGOBZDXDER-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.64
Rot. Bonds7

About 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

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 (PubChem CID 177177897) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-7-[4-(diethylamino)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
PubChem CID177177897
Molecular FormulaC27H39N7O3
Molecular Weight509.66 g/mol
Exact Mass509.31
IUPAC Nametert-butyl N-[4-[4-amino-7-[4-(diethylamino)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCCN(CC)C1CCN(c2cc(-c3ccc(NC(=O)OC(C)(C)C)c(OC)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H39N7O3/c1-7-32(8-2)19-11-13-33(14-12-19)23-16-20(24-25(28)29-17-30-34(23)24)18-9-10-21(22(15-18)36-6)31-26(35)37-27(3,4)5/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,31,35)(H2,28,29,30)
InChIKeyTVVDQGOBZDXDER-UHFFFAOYSA-N
XLogP4.64
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-(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-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
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
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-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529610
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C1CCN(c2cc(-c3ccc(NC(=O)OC(C)(C)C)c(OC)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 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?
The InChIKey is TVVDQGOBZDXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-7-32(8-2)19-11-13-33(14-12-19)23-16-20(24-25(28)29-17-30-34(23)24)18-9-10-21(22(15-18)36-6)31-26(35)37-27(3,4)5/h9-10,15-17,19H,7-8,11-14H2,1-6H3,(H,31,35)(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 509.66 g/mol, XLogP of 4.64, 7 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-[4-(diethylamino)piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 177177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).