tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

C24H29FN6O2 — CID 153363923

IUPACtert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESC[C@@H]1C=CC(Nc2ncnc(-c3cc4c(cc3F)C(NC(=O)OC(C)(C)C)CCCC4)n2)=N1
InChIInChI=1S/C24H29FN6O2/c1-14-9-10-20(28-14)30-22-27-13-26-21(31-22)17-11-15-7-5-6-8-19(16(15)12-18(17)25)29-23(32)33-24(2,3)4/h9-14,19H,5-8H2,1-4H3,(H,29,32)(H,26,27,28,30,31)/t14-,19?/m1/s1
InChIKeyOVLLLCNRZYNKDW-MJTSIZKDSA-N
MW452.53 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 153363923) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
PubChem CID153363923
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Nametert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESC[C@@H]1C=CC(Nc2ncnc(-c3cc4c(cc3F)C(NC(=O)OC(C)(C)C)CCCC4)n2)=N1
InChIInChI=1S/C24H29FN6O2/c1-14-9-10-20(28-14)30-22-27-13-26-21(31-22)17-11-15-7-5-6-8-19(16(15)12-18(17)25)29-23(32)33-24(2,3)4/h9-14,19H,5-8H2,1-4H3,(H,29,32)(H,26,27,28,30,31)/t14-,19?/m1/s1
InChIKeyOVLLLCNRZYNKDW-MJTSIZKDSA-N
XLogP4.74
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 161363239
tert-butyl N-[[2-cyclopropyl-3-fluoro-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane
CID 153363914
(5R)-5-amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol;tert-butyl N-[(5R)-3-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
CID 159602495
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
CID 153363901
tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
CID 137445100
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 153363923) is tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is C[C@@H]1C=CC(Nc2ncnc(-c3cc4c(cc3F)C(NC(=O)OC(C)(C)C)CCCC4)n2)=N1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The InChIKey is OVLLLCNRZYNKDW-MJTSIZKDSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-14-9-10-20(28-14)30-22-27-13-26-21(31-22)17-11-15-7-5-6-8-19(16(15)12-18(17)25)29-23(32)33-24(2,3)4/h9-14,19H,5-8H2,1-4H3,(H,29,32)(H,26,27,28,30,31)/t14-,19?/m1/s1.
What are the key properties of tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[4-[[(2R)-2-methyl-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 153363923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).