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

C18H24FN5O3 — CID 154643971

IUPACtert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(C)c(F)c2n1
InChIInChI=1S/C18H24FN5O3/c1-11-13(19)14-12(10-20-11)15(22-16(21-14)26-5)23-6-8-24(9-7-23)17(25)27-18(2,3)4/h10H,6-9H2,1-5H3
InChIKeyPYPADAPJKFMBAF-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.54
Rot. Bonds2

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

tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 154643971) has the molecular formula C18H24FN5O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID154643971
Molecular FormulaC18H24FN5O3
Molecular Weight377.42 g/mol
Exact Mass377.19
IUPAC Nametert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(C)c(F)c2n1
InChIInChI=1S/C18H24FN5O3/c1-11-13(19)14-12(10-20-11)15(22-16(21-14)26-5)23-6-8-24(9-7-23)17(25)27-18(2,3)4/h10H,6-9H2,1-5H3
InChIKeyPYPADAPJKFMBAF-UHFFFAOYSA-N
XLogP2.54
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
methyl N-[2-[[6-(phenylcarbamoyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]carbamate
CID 50942844
US11458138, Example 100
CID 135368494
US11458138, Example 328
CID 145744600
US11458138, Example 316
CID 145744616
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
US11458138, Example 311
CID 145744606
Methyl 4-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 72921383
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 154643971) is tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(C)c(F)c2n1.
What is the InChIKey of tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is PYPADAPJKFMBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3/c1-11-13(19)14-12(10-20-11)15(22-16(21-14)26-5)23-6-8-24(9-7-23)17(25)27-18(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-fluoro-2-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154643971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).