4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C30H38F2N6O2 — CID 156645746

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3ccccc3OC(C)C)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C23H26FN5O2.C7H12FN/c1-13(2)31-18-7-5-4-6-16(18)20-19(24)21-17(10-25-20)22(28-23(27-21)30-3)29-11-14-8-9-15(12-29)26-14;8-6-4-7-2-1-3-9(7)5-6/h4-7,10,13-15,26H,8-9,11-12H2,1-3H3;6-7H,1-5H2
InChIKeyJBYRUYXTXJLCAQ-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.76
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 156645746) has the molecular formula C30H38F2N6O2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID156645746
Molecular FormulaC30H38F2N6O2
Molecular Weight552.67 g/mol
Exact Mass552.30
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3ccccc3OC(C)C)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C23H26FN5O2.C7H12FN/c1-13(2)31-18-7-5-4-6-16(18)20-19(24)21-17(10-25-20)22(28-23(27-21)30-3)29-11-14-8-9-15(12-29)26-14;8-6-4-7-2-1-3-9(7)5-6/h4-7,10,13-15,26H,8-9,11-12H2,1-3H3;6-7H,1-5H2
InChIKeyJBYRUYXTXJLCAQ-UHFFFAOYSA-N
XLogP4.76
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-[8-(methoxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 156645869
6-chloro-7-(4-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazoline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166102808
4-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 165123786
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-3-methyl-1-benzothiophen-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 162743303
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine
CID 166535389
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine
CID 156645526
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
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172588177
4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166080519
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 156645746) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3ccccc3OC(C)C)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is JBYRUYXTXJLCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2.C7H12FN/c1-13(2)31-18-7-5-4-6-16(18)20-19(24)21-17(10-25-20)22(28-23(27-21)30-3)29-11-14-8-9-15(12-29)26-14;8-6-4-7-2-1-3-9(7)5-6/h4-7,10,13-15,26H,8-9,11-12H2,1-3H3;6-7H,1-5H2.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 552.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-(2-propan-2-yloxyphenyl)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 156645746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).