4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C29H37FN6O — CID 163223051

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(F)c13)C2
InChIInChI=1S/C24H26FN5O.C5H11N/c1-31-24-27-20-14-29(21-7-3-5-15-4-2-6-19(25)22(15)21)11-10-18(20)23(28-24)30-12-16-8-9-17(13-30)26-16;1-6-4-2-3-5-6/h2-7,16-17,26H,8-14H2,1H3;2-5H2,1H3
InChIKeyVRNFGBYMDHOLMB-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.99
Rot. Bonds3

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 163223051) has the molecular formula C29H37FN6O and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
PubChem CID163223051
Molecular FormulaC29H37FN6O
Molecular Weight504.65 g/mol
Exact Mass504.30
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(F)c13)C2
InChIInChI=1S/C24H26FN5O.C5H11N/c1-31-24-27-20-14-29(21-7-3-5-15-4-2-6-19(25)22(15)21)11-10-18(20)23(28-24)30-12-16-8-9-17(13-30)26-16;1-6-4-2-3-5-6/h2-7,16-17,26H,8-14H2,1H3;2-5H2,1H3
InChIKeyVRNFGBYMDHOLMB-UHFFFAOYSA-N
XLogP3.99
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine with MolForge

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Related Compounds

N-[1-(2-phenylethyl)piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 155544579
US9828374, Example 26
CID 118912078
US20230348495, Example 29
CID 156405033
N-[1-(2,6-difluorophenyl)ethyl]-2-piperazin-1-ylquinazolin-4-amine
CID 164610643
6-fluoro-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
CID 164623119
N-(1-benzylpiperidin-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 71528457
2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-N-(1-(phenylmethyl)-4-piperidinyl)-4-Quinazolinamine
CID 71570992
US11453683, Example 94
CID 156125004
US11453683, Example 100
CID 156125007
US20230348495, Example 25
CID 156405043
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032
N-[(4-fluorophenyl)methyl]-5-methyl-2-(1-piperidyl)quinazolin-4-amine
CID 118722381

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 163223051) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(F)c13)C2.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The InChIKey is VRNFGBYMDHOLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O.C5H11N/c1-31-24-27-20-14-29(21-7-3-5-15-4-2-6-19(25)22(15)21)11-10-18(20)23(28-24)30-12-16-8-9-17(13-30)26-16;1-6-4-2-3-5-6/h2-7,16-17,26H,8-14H2,1H3;2-5H2,1H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 504.65 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 163223051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).