tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C32H38N8O4 — CID 44600957

About tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 44600957) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 44600957
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
• InChI: InChI=1S/C32H38N8O4/c1-32(2,3)44-31(42)39-14-10-25(11-15-39)40-16-12-26-28(38-17-19-43-20-18-38)36-27(37-29(26)40)22-6-8-23(9-7-22)34-30(41)35-24-5-4-13-33-21-24/h4-9,12-13,16,21,25H,10-11,14-15,17-20H2,1-3H3,(H2,34,35,41)
• InChIKey: XJRVPZBAIYDDFZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 44600957) is tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1.

What is the InChIKey of tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is XJRVPZBAIYDDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-32(2,3)44-31(42)39-14-10-25(11-15-39)40-16-12-26-28(38-17-19-43-20-18-38)36-27(37-29(26)40)22-6-8-23(9-7-22)34-30(41)35-24-5-4-13-33-21-24/h4-9,12-13,16,21,25H,10-11,14-15,17-20H2,1-3H3,(H2,34,35,41).

What are the key properties of tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-morpholin-4-yl-2-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44600957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).