tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

C88H96N18O9 — CID 158520514

About tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate

tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (PubChem CID 158520514) has the molecular formula C88H96N18O9 and a molecular weight of 1549.85 g/mol. Its IUPAC name is tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
• PubChem CID: 158520514
• Molecular Formula: C88H96N18O9
• Molecular Weight: 1549.85 g/mol
• Exact Mass: 1548.76
• IUPAC Name: tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cnc(Nc2cc(COc3ccc(N)c4ccccc34)ccn2)cn1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CNC(=O)OC(C)(C)C)cn4)c3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C41H45N9O4.C26H28N6O3.C21H23N3O2/c1-26-12-14-29(15-13-26)50-37(21-34(49-50)40(2,3)4)48-38(51)46-32-16-17-33(31-11-9-8-10-30(31)32)53-25-27-18-19-42-35(20-27)47-36-24-43-28(22-44-36)23-45-39(52)54-41(5,6)7;1-26(2,3)35-25(33)31-14-18-13-30-24(15-29-18)32-23-12-17(10-11-28-23)16-34-22-9-8-21(27)19-6-4-5-7-20(19)22;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17/h8-22,24H,23,25H2,1-7H3,(H,45,52)(H,42,44,47)(H2,46,48,51);4-13,15H,14,16,27H2,1-3H3,(H,31,33)(H,28,30,32);5-14H,1-4H3,(H,22,25)
• InChIKey: HMDVLCYZUAKDKM-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 337.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1549.85
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate (CID 158520514) is tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)NCc1cnc(Nc2cc(COc3ccc(N)c4ccccc34)ccn2)cn1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CNC(=O)OC(C)(C)C)cn4)c3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?

The InChIKey is HMDVLCYZUAKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N9O4.C26H28N6O3.C21H23N3O2/c1-26-12-14-29(15-13-26)50-37(21-34(49-50)40(2,3)4)48-38(51)46-32-16-17-33(31-11-9-8-10-30(31)32)53-25-27-18-19-42-35(20-27)47-36-24-43-28(22-44-36)23-45-39(52)54-41(5,6)7;1-26(2,3)35-25(33)31-14-18-13-30-24(15-29-18)32-23-12-17(10-11-28-23)16-34-22-9-8-21(27)19-6-4-5-7-20(19)22;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17/h8-22,24H,23,25H2,1-7H3,(H,45,52)(H,42,44,47)(H2,46,48,51);4-13,15H,14,16,27H2,1-3H3,(H,31,33)(H,28,30,32);5-14H,1-4H3,(H,22,25).

What are the key properties of tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate?

tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate has a molecular weight of 1549.85 g/mol, XLogP of 18.85, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazin-2-yl]methyl]carbamate;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 158520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).