tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C35H50ClN7O2 — CID 169103367

About tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169103367) has the molecular formula C35H50ClN7O2 and a molecular weight of 636.29 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 169103367
• Molecular Formula: C35H50ClN7O2
• Molecular Weight: 636.29 g/mol
• Exact Mass: 635.37
• IUPAC Name: tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCC(CCCN3CC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)CC2)CC1
• InChI: InChI=1S/C35H50ClN7O2/c1-35(2,3)45-34(44)43-19-12-26(13-20-43)23-42-16-10-25(11-17-42)7-6-15-41-18-14-27(24-41)39-33-38-22-30(36)32(40-33)29-21-37-31-9-5-4-8-28(29)31/h4-5,8-9,21-22,25-27,37H,6-7,10-20,23-24H2,1-3H3,(H,38,39,40)/t27-/m1/s1
• InChIKey: KSIVZNCKRQHOGN-HHHXNRCGSA-N
• XLogP: 6.90
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.29
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 169103367) is tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(CCCN3CC[C@@H](Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)C3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is KSIVZNCKRQHOGN-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H50ClN7O2/c1-35(2,3)45-34(44)43-19-12-26(13-20-43)23-42-16-10-25(11-17-42)7-6-15-41-18-14-27(24-41)39-33-38-22-30(36)32(40-33)29-21-37-31-9-5-4-8-28(29)31/h4-5,8-9,21-22,25-27,37H,6-7,10-20,23-24H2,1-3H3,(H,38,39,40)/t27-/m1/s1.

What are the key properties of tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 636.29 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169103367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).