tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate

C30H33N7O4 — CID 130270822

About tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate (PubChem CID 130270822) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate
• PubChem CID: 130270822
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
• InChI: InChI=1S/C30H33N7O4/c1-29(2,3)41-28(39)34-9-5-11-40-25-7-6-19(15-31)12-24(25)37-27-33-10-8-23(36-27)20-13-21(16-32)26-22(14-20)30(4,18-38)17-35-26/h6-8,10,12-14,35,38H,5,9,11,17-18H2,1-4H3,(H,34,39)(H,33,36,37)/t30-/m1/s1
• InChIKey: IKIKBZSEYGGHSW-SSEXGKCCSA-N
• XLogP: 4.60
• TPSA: 165.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate (CID 130270822) is tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.

What is the InChIKey of tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate?

The InChIKey is IKIKBZSEYGGHSW-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-29(2,3)41-28(39)34-9-5-11-40-25-7-6-19(15-31)12-24(25)37-27-33-10-8-23(36-27)20-13-21(16-32)26-22(14-20)30(4,18-38)17-35-26/h6-8,10,12-14,35,38H,5,9,11,17-18H2,1-4H3,(H,34,39)(H,33,36,37)/t30-/m1/s1.

What are the key properties of tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate?

tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate has a molecular weight of 555.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate is sourced from PubChem (CID 130270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).