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

C27H37N7O3 — CID 177177911

IUPACtert-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
SMILESCOc1cc(-c2cc(N3CCC4(CCCN4C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)31-20-8-7-18(15-21(20)36-5)19-16-22(34-23(19)24(28)29-17-30-34)33-13-10-27(11-14-33)9-6-12-32(27)4/h7-8,15-17H,6,9-14H2,1-5H3,(H,31,35)(H2,28,29,30)
InChIKeyYDLCGOXAKDTDPY-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 177177911) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177177911
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Nametert-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
SMILESCOc1cc(-c2cc(N3CCC4(CCCN4C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)31-20-8-7-18(15-21(20)36-5)19-16-22(34-23(19)24(28)29-17-30-34)33-13-10-27(11-14-33)9-6-12-32(27)4/h7-8,15-17H,6,9-14H2,1-5H3,(H,31,35)(H2,28,29,30)
InChIKeyYDLCGOXAKDTDPY-UHFFFAOYSA-N
XLogP4.40
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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-(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-[(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-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
CID 58529537
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
CID 90148150
tert-butyl N-[1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methylpyrrolidin-3-yl]carbamate
CID 123182318
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(N3CCC4(CCCN4C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is YDLCGOXAKDTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)31-20-8-7-18(15-21(20)36-5)19-16-22(34-23(19)24(28)29-17-30-34)33-13-10-27(11-14-33)9-6-12-32(27)4/h7-8,15-17H,6,9-14H2,1-5H3,(H,31,35)(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 507.64 g/mol, XLogP of 4.40, 4 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-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 177177911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).