tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C18H23ClFN5O2 — CID 154644192

IUPACtert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1ncc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(Cl)nc2c1F
InChIInChI=1S/C18H23ClFN5O2/c1-10-9-24(6-7-25(10)17(26)27-18(3,4)5)15-12-8-21-11(2)13(20)14(12)22-16(19)23-15/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyDLKACMVZYSIKAI-JTQLQIEISA-N
MW395.87 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 154644192) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID154644192
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1ncc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(Cl)nc2c1F
InChIInChI=1S/C18H23ClFN5O2/c1-10-9-24(6-7-25(10)17(26)27-18(3,4)5)15-12-8-21-11(2)13(20)14(12)22-16(19)23-15/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyDLKACMVZYSIKAI-JTQLQIEISA-N
XLogP3.57
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 71454111
tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
CID 169429065
tert-butyl (3R,4S)-4-[[8-[[(1R)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
CID 169429066
Tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 24752963
1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
Tert-butyl 4-[6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 142548869
Ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 4098517
Tert-butyl 4-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-2-methyl-piperazine-1-carboxylate
CID 90016141
tert-Butyl 4-(2-(trifluoromethyl)-1,6-naphthyridin-5-ylamino)piperidine-1-carboxylate
CID 28309115
Ethyl 4-[2-(3-pyridinyl)-4-quinazolinyl]-1-piperazinecarboxylate
CID 4880874
Ethyl 4-[6-(4-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 4361922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 154644192) is tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is Cc1ncc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(Cl)nc2c1F.
What is the InChIKey of tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is DLKACMVZYSIKAI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-10-9-24(6-7-25(10)17(26)27-18(3,4)5)15-12-8-21-11(2)13(20)14(12)22-16(19)23-15/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-chloro-8-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).