CID 156802307

C28H38B2N6O2S — CID 156802307

IUPAC—
SMILESCSC.[B]C([B])(O)OC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CCC5C)c4cn3)n2)CC1
InChIInChI=1S/C26H32B2N6O2.C2H6S/c1-16(2)19-4-5-22(34-13-7-17(34)3)21-15-30-24(14-20(19)21)31-23-6-10-29-25(32-23)33-11-8-18(9-12-33)36-26(27,28)35;1-3-2/h4-6,10,14-18,35H,7-9,11-13H2,1-3H3,(H,29,30,31,32);1-2H3
InChIKeyVHJPFCAGVGGROM-UHFFFAOYSA-N
MW544.34 g/mol
LogP4.40
Rot. Bonds7

About CID 156802307

CID 156802307 (PubChem CID 156802307) has the molecular formula C28H38B2N6O2S and a molecular weight of 544.34 g/mol.

Molecular Properties

Compound NameCID 156802307
PubChem CID156802307
Molecular FormulaC28H38B2N6O2S
Molecular Weight544.34 g/mol
Exact Mass544.30
IUPAC Name—
SMILESCSC.[B]C([B])(O)OC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CCC5C)c4cn3)n2)CC1
InChIInChI=1S/C26H32B2N6O2.C2H6S/c1-16(2)19-4-5-22(34-13-7-17(34)3)21-15-30-24(14-20(19)21)31-23-6-10-29-25(32-23)33-11-8-18(9-12-33)36-26(27,28)35;1-3-2/h4-6,10,14-18,35H,7-9,11-13H2,1-3H3,(H,29,30,31,32);1-2H3
InChIKeyVHJPFCAGVGGROM-UHFFFAOYSA-N
XLogP4.40
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546973
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546956
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156550602
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156802262
CID 174037888
CID 174037888
methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156802118
N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
CID 166549861
1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(1R)-1-(oxetan-3-yl)ethyl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 175554447
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 166546561
4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
CID 167440710
(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570

Frequently Asked Questions

What is the IUPAC name of CID 156802307?
The IUPAC name of CID 156802307 (CID 156802307) is not available.
What is the SMILES notation for CID 156802307?
The canonical SMILES for CID 156802307 is CSC.[B]C([B])(O)OC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CCC5C)c4cn3)n2)CC1.
What is the InChIKey of CID 156802307?
The InChIKey is VHJPFCAGVGGROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32B2N6O2.C2H6S/c1-16(2)19-4-5-22(34-13-7-17(34)3)21-15-30-24(14-20(19)21)31-23-6-10-29-25(32-23)33-11-8-18(9-12-33)36-26(27,28)35;1-3-2/h4-6,10,14-18,35H,7-9,11-13H2,1-3H3,(H,29,30,31,32);1-2H3.
What are the key properties of CID 156802307?
CID 156802307 has a molecular weight of 544.34 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156802307 is sourced from PubChem (CID 156802307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).