4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

C27H29Cl2F5N8O2 — CID 170186218

About 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170186218) has the molecular formula C27H29Cl2F5N8O2 and a molecular weight of 663.48 g/mol. Its IUPAC name is 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170186218
• Molecular Formula: C27H29Cl2F5N8O2
• Molecular Weight: 663.48 g/mol
• Exact Mass: 662.17
• IUPAC Name: 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CCNCC4)nc(OCC4(CN5CCOCC5)CC4)nc3c2C(F)(F)Cl)n1
• InChI: InChI=1S/C27H29Cl2F5N8O2/c28-16-11-17(35)38-22(18(16)27(32,33)34)21-19(26(29,30)31)20-15(12-37-21)23(42-5-3-36-4-6-42)40-24(39-20)44-14-25(1-2-25)13-41-7-9-43-10-8-41/h11-12,36H,1-10,13-14H2,(H2,35,38)
• InChIKey: BLPDPAYYRZGQKM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 170186218) is 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CCNCC4)nc(OCC4(CN5CCOCC5)CC4)nc3c2C(F)(F)Cl)n1.

What is the InChIKey of 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is BLPDPAYYRZGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F5N8O2/c28-16-11-17(35)38-22(18(16)27(32,33)34)21-19(26(29,30)31)20-15(12-37-21)23(42-5-3-36-4-6-42)40-24(39-20)44-14-25(1-2-25)13-41-7-9-43-10-8-41/h11-12,36H,1-10,13-14H2,(H2,35,38).

What are the key properties of 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 663.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[8-[chloro(difluoro)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170186218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).