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

C28H32FN7O — CID 176991913

IUPAC7-(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
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(N4CCC=CCC4)nc(OCC4CCCN4C)nc3c2F)c1C
InChIInChI=1S/C28H32FN7O/c1-17-13-22-20(15-31-34-22)23(18(17)2)26-24(29)25-21(14-30-26)27(36-11-6-4-5-7-12-36)33-28(32-25)37-16-19-9-8-10-35(19)3/h4-5,13-15,19H,6-12,16H2,1-3H3,(H,31,34)
InChIKeyCPXASCHJWAWCKJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.95
Rot. Bonds5

About 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

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 (PubChem CID 176991913) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID176991913
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name7-(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
SMILESCc1cc2[nH]ncc2c(-c2ncc3c(N4CCC=CCC4)nc(OCC4CCCN4C)nc3c2F)c1C
InChIInChI=1S/C28H32FN7O/c1-17-13-22-20(15-31-34-22)23(18(17)2)26-24(29)25-21(14-30-26)27(36-11-6-4-5-7-12-36)33-28(32-25)37-16-19-9-8-10-35(19)3/h4-5,13-15,19H,6-12,16H2,1-3H3,(H,31,34)
InChIKeyCPXASCHJWAWCKJ-UHFFFAOYSA-N
XLogP4.95
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 176991840
6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazoline
CID 176991873
(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330513
1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine;cyclopropane;ethyl formate
CID 177330250
7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 176992079
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534932
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560799
3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974881
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170956514
N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
CID 164903996
4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]ncc2c(-c2ncc3c(N4CCC=CCC4)nc(OCC4CCCN4C)nc3c2F)c1C.
What is the InChIKey of 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?
The InChIKey is CPXASCHJWAWCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-17-13-22-20(15-31-34-22)23(18(17)2)26-24(29)25-21(14-30-26)27(36-11-6-4-5-7-12-36)33-28(32-25)37-16-19-9-8-10-35(19)3/h4-5,13-15,19H,6-12,16H2,1-3H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 501.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176991913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).