2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine

C25H28FN7 — CID 176799837

IUPAC2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
SMILESCc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(C(C)(C)C)nc2c1F
InChIInChI=1S/C25H28FN7/c1-13-5-8-18-16(10-28-32-18)19(13)22-20(26)21-17(9-27-22)23(31-24(30-21)25(2,3)4)33-11-14-6-7-15(12-33)29-14/h5,8-10,14-15,29H,6-7,11-12H2,1-4H3,(H,28,32)
InChIKeyQSJKETRWHGQQPY-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.25
Rot. Bonds2

About 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine

2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine (PubChem CID 176799837) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
PubChem CID176799837
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
SMILESCc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(C(C)(C)C)nc2c1F
InChIInChI=1S/C25H28FN7/c1-13-5-8-18-16(10-28-32-18)19(13)22-20(26)21-17(9-27-22)23(31-24(30-21)25(2,3)4)33-11-14-6-7-15(12-33)29-14/h5,8-10,14-15,29H,6-7,11-12H2,1-4H3,(H,28,32)
InChIKeyQSJKETRWHGQQPY-UHFFFAOYSA-N
XLogP4.25
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169000377
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-7-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 170100510
tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171484825
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
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
(3R)-1-[8-fluoro-5-methyl-7-(5-methyl-1H-indazol-4-yl)-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170554152
2-[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]pyrimidin-7-yl]-3-fluoroaniline
CID 164521777
2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-3-methylphenol
CID 164521926
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
CID 176991913
7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine
CID 164521869
7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175795006
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine (CID 176799837) is 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine is Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(C(C)(C)C)nc2c1F.
What is the InChIKey of 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is QSJKETRWHGQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7/c1-13-5-8-18-16(10-28-32-18)19(13)22-20(26)21-17(9-27-22)23(31-24(30-21)25(2,3)4)33-11-14-6-7-15(12-33)29-14/h5,8-10,14-15,29H,6-7,11-12H2,1-4H3,(H,28,32).
What are the key properties of 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?
2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 445.55 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176799837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).