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

C26H37N7O3 — CID 177177962

IUPACtert-butyl N-[4-[4-amino-7-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cc(N3CCN(C(C)(C)C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37N7O3/c1-25(2,3)32-12-10-31(11-13-32)21-15-18(22-23(27)28-16-29-33(21)22)17-8-9-19(20(14-17)35-7)30-24(34)36-26(4,5)6/h8-9,14-16H,10-13H2,1-7H3,(H,30,34)(H2,27,28,29)
InChIKeyTWGUOFLQAJJOFT-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 177177962) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-7-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
PubChem CID177177962
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Nametert-butyl N-[4-[4-amino-7-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cc(N3CCN(C(C)(C)C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37N7O3/c1-25(2,3)32-12-10-31(11-13-32)21-15-18(22-23(27)28-16-29-33(21)22)17-8-9-19(20(14-17)35-7)30-24(34)36-26(4,5)6/h8-9,14-16H,10-13H2,1-7H3,(H,30,34)(H2,27,28,29)
InChIKeyTWGUOFLQAJJOFT-UHFFFAOYSA-N
XLogP4.25
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-[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-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
CID 66692224
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
CID 172805227
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(N3CCN(C(C)(C)C)CC3)n3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is TWGUOFLQAJJOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-25(2,3)32-12-10-31(11-13-32)21-15-18(22-23(27)28-16-29-33(21)22)17-8-9-19(20(14-17)35-7)30-24(34)36-26(4,5)6/h8-9,14-16H,10-13H2,1-7H3,(H,30,34)(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 495.63 g/mol, XLogP of 4.25, 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-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 177177962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).