tert-butyl N-[(5R)-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

C23H29N7O2 — CID 150994662

IUPACtert-butyl N-[(5R)-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(c3)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-8-6-5-7-15-11-16(9-10-18(15)19)20-24-14-25-21(29-20)27-17-12-26-30(4)13-17/h9-14,19H,5-8H2,1-4H3,(H,28,31)(H,24,25,27,29)/t19-/m1/s1
InChIKeyLSVLUJJTZLKGBW-LJQANCHMSA-N
MW435.53 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[(5R)-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)-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 150994662) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl N-[(5R)-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)-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 CID150994662
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[(5R)-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(c3)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-8-6-5-7-15-11-16(9-10-18(15)19)20-24-14-25-21(29-20)27-17-12-26-30(4)13-17/h9-14,19H,5-8H2,1-4H3,(H,28,31)(H,24,25,27,29)/t19-/m1/s1
InChIKeyLSVLUJJTZLKGBW-LJQANCHMSA-N
XLogP4.31
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(5R)-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)-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)-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 150994662) is tert-butyl N-[(5R)-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)-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)-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(c3)CCCC[C@H]4NC(=O)OC(C)(C)C)n2)cn1.
What is the InChIKey of tert-butyl N-[(5R)-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 LSVLUJJTZLKGBW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-8-6-5-7-15-11-16(9-10-18(15)19)20-24-14-25-21(29-20)27-17-12-26-30(4)13-17/h9-14,19H,5-8H2,1-4H3,(H,28,31)(H,24,25,27,29)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-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)-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 435.53 g/mol, XLogP of 4.31, 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)-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 150994662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).