tert-butyl N-[(5R)-1-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

C23H28FN7O2 — CID 151417873

IUPACtert-butyl N-[(5R)-1-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
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C23H28FN7O2/c1-23(2,3)33-22(32)29-18-8-6-5-7-16-15(18)9-10-17(19(16)24)20-25-13-26-21(30-20)28-14-11-27-31(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,29,32)(H,25,26,28,30)/t18-/m1/s1
InChIKeyOZXCEHGRLVXRFJ-GOSISDBHSA-N
MW453.52 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[(5R)-1-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)-1-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 (PubChem CID 151417873) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is tert-butyl N-[(5R)-1-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.

Molecular Properties

Compound Nametert-butyl N-[(5R)-1-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
PubChem CID151417873
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Nametert-butyl N-[(5R)-1-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
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C23H28FN7O2/c1-23(2,3)33-22(32)29-18-8-6-5-7-16-15(18)9-10-17(19(16)24)20-25-13-26-21(30-20)28-14-11-27-31(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,29,32)(H,25,26,28,30)/t18-/m1/s1
InChIKeyOZXCEHGRLVXRFJ-GOSISDBHSA-N
XLogP4.45
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(5R)-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-1-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?
The IUPAC name of tert-butyl N-[(5R)-1-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 (CID 151417873) is tert-butyl N-[(5R)-1-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.
What is the SMILES notation for tert-butyl N-[(5R)-1-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?
The canonical SMILES for tert-butyl N-[(5R)-1-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 is Cn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1.
What is the InChIKey of tert-butyl N-[(5R)-1-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?
The InChIKey is OZXCEHGRLVXRFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-23(2,3)33-22(32)29-18-8-6-5-7-16-15(18)9-10-17(19(16)24)20-25-13-26-21(30-20)28-14-11-27-31(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,29,32)(H,25,26,28,30)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-1-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)-1-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 has a molecular weight of 453.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-1-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 is sourced from PubChem (CID 151417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).