12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

C23H26FN5O4 — CID 176910126

IUPAC12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
SMILESCc1c(CN)n2c3c(c(-c4nc(N[C@@H]5CCOC[C@H]5O)ncc4F)ccc3c1=O)OCC2C
InChIInChI=1S/C23H26FN5O4/c1-11-9-33-22-13(3-4-14-20(22)29(11)17(7-25)12(2)21(14)31)19-15(24)8-26-23(28-19)27-16-5-6-32-10-18(16)30/h3-4,8,11,16,18,30H,5-7,9-10,25H2,1-2H3,(H,26,27,28)/t11?,16-,18-/m1/s1
InChIKeyRKNQXSJFVIXZOV-CYXDAZOHSA-N
MW455.49 g/mol
LogP1.88
Rot. Bonds4

About 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (PubChem CID 176910126) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.

Molecular Properties

Compound Name12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
PubChem CID176910126
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
SMILESCc1c(CN)n2c3c(c(-c4nc(N[C@@H]5CCOC[C@H]5O)ncc4F)ccc3c1=O)OCC2C
InChIInChI=1S/C23H26FN5O4/c1-11-9-33-22-13(3-4-14-20(22)29(11)17(7-25)12(2)21(14)31)19-15(24)8-26-23(28-19)27-16-5-6-32-10-18(16)30/h3-4,8,11,16,18,30H,5-7,9-10,25H2,1-2H3,(H,26,27,28)/t11?,16-,18-/m1/s1
InChIKeyRKNQXSJFVIXZOV-CYXDAZOHSA-N
XLogP1.88
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132863
8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132828
(3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132747
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132765
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
CID 175956215
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132843
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one
CID 177132663
2-[[(3R,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132836
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132906
2-[[(3S,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132824

Frequently Asked Questions

What is the IUPAC name of 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The IUPAC name of 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (CID 176910126) is 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.
What is the SMILES notation for 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The canonical SMILES for 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is Cc1c(CN)n2c3c(c(-c4nc(N[C@@H]5CCOC[C@H]5O)ncc4F)ccc3c1=O)OCC2C.
What is the InChIKey of 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
The InChIKey is RKNQXSJFVIXZOV-CYXDAZOHSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-11-9-33-22-13(3-4-14-20(22)29(11)17(7-25)12(2)21(14)31)19-15(24)8-26-23(28-19)27-16-5-6-32-10-18(16)30/h3-4,8,11,16,18,30H,5-7,9-10,25H2,1-2H3,(H,26,27,28)/t11?,16-,18-/m1/s1.
What are the key properties of 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?
12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one has a molecular weight of 455.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is sourced from PubChem (CID 176910126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).