CID 166549840

C22H28AsFN7O — CID 166549840

IUPAC—
SMILESCNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](F)([As]C)C4)n3)ncc12
InChIInChI=1S/C22H28AsFN7O/c1-13(2)15-10-28-20(25-4)16-11-27-19(9-14(15)16)29-18-5-7-26-21(30-18)31-8-6-17(32)22(24,12-31)23-3/h5,7,9-11,13,17,32H,6,8,12H2,1-4H3,(H,25,28)(H,26,27,29,30)/t17-,22-/m1/s1
InChIKeyUHZNBKSULRCGOF-VGOFRKELSA-N
MW500.43 g/mol
LogP3.32
Rot. Bonds6

About CID 166549840

CID 166549840 (PubChem CID 166549840) has the molecular formula C22H28AsFN7O and a molecular weight of 500.43 g/mol.

Molecular Properties

Compound NameCID 166549840
PubChem CID166549840
Molecular FormulaC22H28AsFN7O
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name—
SMILESCNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](F)([As]C)C4)n3)ncc12
InChIInChI=1S/C22H28AsFN7O/c1-13(2)15-10-28-20(25-4)16-11-27-19(9-14(15)16)29-18-5-7-26-21(30-18)31-8-6-17(32)22(24,12-31)23-3/h5,7,9-11,13,17,32H,6,8,12H2,1-4H3,(H,25,28)(H,26,27,29,30)/t17-,22-/m1/s1
InChIKeyUHZNBKSULRCGOF-VGOFRKELSA-N
XLogP3.32
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-[4-[[8-(methylamino)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 175575140
CID 166549936
CID 166549936
1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
CID 166547192
2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile
CID 175860103
1-[6-[[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-ol
CID 167277205
(8R)-5-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-5-azaspiro[2.5]octan-8-ol
CID 166546780
6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-N-(3-hydroxycyclobutyl)-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166549849
(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
CID 156550504
N-[(1R)-1-amino-2-fluoroethyl]-6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166550039
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
1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
CID 166550029
(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

Frequently Asked Questions

What is the IUPAC name of CID 166549840?
The IUPAC name of CID 166549840 (CID 166549840) is not available.
What is the SMILES notation for CID 166549840?
The canonical SMILES for CID 166549840 is CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](F)([As]C)C4)n3)ncc12.
What is the InChIKey of CID 166549840?
The InChIKey is UHZNBKSULRCGOF-VGOFRKELSA-N. The full InChI is InChI=1S/C22H28AsFN7O/c1-13(2)15-10-28-20(25-4)16-11-27-19(9-14(15)16)29-18-5-7-26-21(30-18)31-8-6-17(32)22(24,12-31)23-3/h5,7,9-11,13,17,32H,6,8,12H2,1-4H3,(H,25,28)(H,26,27,29,30)/t17-,22-/m1/s1.
What are the key properties of CID 166549840?
CID 166549840 has a molecular weight of 500.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166549840 is sourced from PubChem (CID 166549840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).