US11453683, Example 114

C29H27ClFN7O — CID 156124691

IUPAC7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]pyrido[4,3-d]pyrimidine
SMILESCN1C=CN=C1CCOC2=NC3=C(C(=NC=C3C(=N2)N4CC5CCC(C4)N5)C6=CC=CC7=C6C(=CC=C7)Cl)F
InChIInChI=1S/C29H27ClFN7O/c1-37-12-11-32-23(37)10-13-39-29-35-27-21(28(36-29)38-15-18-8-9-19(16-38)34-18)14-33-26(25(27)31)20-6-2-4-17-5-3-7-22(30)24(17)20/h2-7,11-12,14,18-19,34H,8-10,13,15-16H2,1H3
InChIKeyAZJYWGDIADOGCX-UHFFFAOYSA-N
MW544.00 g/mol
LogP4.90
Rot. Bonds6

About US11453683, Example 114

US11453683, Example 114 (PubChem CID 156124691) has the molecular formula C29H27ClFN7O and a molecular weight of 544.00 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound NameUS11453683, Example 114
PubChem CID156124691
Molecular FormulaC29H27ClFN7O
Molecular Weight544.00 g/mol
Exact Mass543.19
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]pyrido[4,3-d]pyrimidine
SMILESCN1C=CN=C1CCOC2=NC3=C(C(=NC=C3C(=N2)N4CC5CCC(C4)N5)C6=CC=CC7=C6C(=CC=C7)Cl)F
InChIInChI=1S/C29H27ClFN7O/c1-37-12-11-32-23(37)10-13-39-29-35-27-21(28(36-29)38-15-18-8-9-19(16-38)34-18)14-33-26(25(27)31)20-6-2-4-17-5-3-7-22(30)24(17)20/h2-7,11-12,14,18-19,34H,8-10,13,15-16H2,1H3
InChIKeyAZJYWGDIADOGCX-UHFFFAOYSA-N
XLogP4.90
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity831

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156117468
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CID 156124826
US11453683, Example 98
CID 156124869
US11453683, Example 49
CID 166177431
US20230279025, Example 49
CID 168679303
US11453683, Example 178
CID 156117116
US11453683, Example 171
CID 156117566
US11453683, Example 112
CID 156124687
US11453683, Example 115
CID 156124688
US11453683, Example 170
CID 156124698
US11453683, Example 172
CID 156124699

Frequently Asked Questions

What is the IUPAC name of US11453683, Example 114?
The IUPAC name of US11453683, Example 114 (CID 156124691) is 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for US11453683, Example 114?
The canonical SMILES for US11453683, Example 114 is CN1C=CN=C1CCOC2=NC3=C(C(=NC=C3C(=N2)N4CC5CCC(C4)N5)C6=CC=CC7=C6C(=CC=C7)Cl)F.
What is the InChIKey of US11453683, Example 114?
The InChIKey is AZJYWGDIADOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O/c1-37-12-11-32-23(37)10-13-39-29-35-27-21(28(36-29)38-15-18-8-9-19(16-38)34-18)14-33-26(25(27)31)20-6-2-4-17-5-3-7-22(30)24(17)20/h2-7,11-12,14,18-19,34H,8-10,13,15-16H2,1H3.
What are the key properties of US11453683, Example 114?
US11453683, Example 114 has a molecular weight of 544.00 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US11453683, Example 114 is sourced from PubChem (CID 156124691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).