tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate

C30H41N5O3 — CID 129071419

About tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate

tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate (PubChem CID 129071419) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
• PubChem CID: 129071419
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
• SMILES: Cc1cc(Nc2ncnc(NC(=O)C3CC3)c2C)cc2c1C(C)(C)N(C(=O)OC(C)(C)C)C21CCCCC1
• InChI: InChI=1S/C30H41N5O3/c1-18-15-21(33-24-19(2)25(32-17-31-24)34-26(36)20-11-12-20)16-22-23(18)29(6,7)35(27(37)38-28(3,4)5)30(22)13-9-8-10-14-30/h15-17,20H,8-14H2,1-7H3,(H2,31,32,33,34,36)
• InChIKey: FBCNHGNGGLYPIR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?

The IUPAC name of tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate (CID 129071419) is tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate.

What is the SMILES notation for tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?

The canonical SMILES for tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate is Cc1cc(Nc2ncnc(NC(=O)C3CC3)c2C)cc2c1C(C)(C)N(C(=O)OC(C)(C)C)C21CCCCC1.

What is the InChIKey of tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?

The InChIKey is FBCNHGNGGLYPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-18-15-21(33-24-19(2)25(32-17-31-24)34-26(36)20-11-12-20)16-22-23(18)29(6,7)35(27(37)38-28(3,4)5)30(22)13-9-8-10-14-30/h15-17,20H,8-14H2,1-7H3,(H2,31,32,33,34,36).

What are the key properties of tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?

tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate is sourced from PubChem (CID 129071419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).