tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C23H32ClFN6O3 — CID 166157576

About tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 166157576) has the molecular formula C23H32ClFN6O3 and a molecular weight of 495.00 g/mol. Its IUPAC name is tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 166157576
• Molecular Formula: C23H32ClFN6O3
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.22
• IUPAC Name: tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CN1CCC[C@H]1COc1nc(N2CCC(CNC(=O)OC(C)(C)C)C2)c2cnc(Cl)c(F)c2n1
• InChI: InChI=1S/C23H32ClFN6O3/c1-23(2,3)34-22(32)27-10-14-7-9-31(12-14)20-16-11-26-19(24)17(25)18(16)28-21(29-20)33-13-15-6-5-8-30(15)4/h11,14-15H,5-10,12-13H2,1-4H3,(H,27,32)/t14?,15-/m0/s1
• InChIKey: LIIVJOUECKZGQU-LOACHALJSA-N
• XLogP: 3.64
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 166157576) is tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CN1CCC[C@H]1COc1nc(N2CCC(CNC(=O)OC(C)(C)C)C2)c2cnc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is LIIVJOUECKZGQU-LOACHALJSA-N. The full InChI is InChI=1S/C23H32ClFN6O3/c1-23(2,3)34-22(32)27-10-14-7-9-31(12-14)20-16-11-26-19(24)17(25)18(16)28-21(29-20)33-13-15-6-5-8-30(15)4/h11,14-15H,5-10,12-13H2,1-4H3,(H,27,32)/t14?,15-/m0/s1.

What are the key properties of tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 495.00 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 166157576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).