tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H28ClFN6O3 — CID 154644566

IUPACtert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C27H28ClFN6O3/c1-15-14-34(26(36)38-27(2,3)4)9-10-35(15)24-18-13-31-22(21(29)23(18)32-25(33-24)37-5)17-12-30-11-16-7-6-8-19(28)20(16)17/h6-8,11-13,15H,9-10,14H2,1-5H3
InChIKeyPCCAQRSNMMIKFF-UHFFFAOYSA-N
MW539.01 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 154644566) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID154644566
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Nametert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C27H28ClFN6O3/c1-15-14-34(26(36)38-27(2,3)4)9-10-35(15)24-18-13-31-22(21(29)23(18)32-25(33-24)37-5)17-12-30-11-16-7-6-8-19(28)20(16)17/h6-8,11-13,15H,9-10,14H2,1-5H3
InChIKeyPCCAQRSNMMIKFF-UHFFFAOYSA-N
XLogP5.49
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644133
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
CID 154643817
tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 154990628
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
CID 156645714
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644016
1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 154643923
tert-butyl (1R,5S)-3-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521778
tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 154643873
7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
CID 172589399
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate
CID 154990640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 154644566) is tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PCCAQRSNMMIKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-15-14-34(26(36)38-27(2,3)4)9-10-35(15)24-18-13-31-22(21(29)23(18)32-25(33-24)37-5)17-12-30-11-16-7-6-8-19(28)20(16)17/h6-8,11-13,15H,9-10,14H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 539.01 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154644566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).