CID 174027983

C21H26BN7O2 — CID 174027983

IUPAC—
SMILES[B]c1c(Nc2ncc3cc(C#N)n([C@H]4COCC4C)c3n2)c(OC(CC)CC)nn1C
InChIInChI=1S/C21H26BN7O2/c1-5-15(6-2)31-20-17(18(22)28(4)27-20)25-21-24-9-13-7-14(8-23)29(19(13)26-21)16-11-30-10-12(16)3/h7,9,12,15-16H,5-6,10-11H2,1-4H3,(H,24,25,26)/t12?,16-/m0/s1
InChIKeyPFWCIMAWKRKQDU-INSVYWFGSA-N
MW419.30 g/mol
LogP2.35
Rot. Bonds7

About CID 174027983

CID 174027983 (PubChem CID 174027983) has the molecular formula C21H26BN7O2 and a molecular weight of 419.30 g/mol.

Molecular Properties

Compound NameCID 174027983
PubChem CID174027983
Molecular FormulaC21H26BN7O2
Molecular Weight419.30 g/mol
Exact Mass419.22
IUPAC Name—
SMILES[B]c1c(Nc2ncc3cc(C#N)n([C@H]4COCC4C)c3n2)c(OC(CC)CC)nn1C
InChIInChI=1S/C21H26BN7O2/c1-5-15(6-2)31-20-17(18(22)28(4)27-20)25-21-24-9-13-7-14(8-23)29(19(13)26-21)16-11-30-10-12(16)3/h7,9,12,15-16H,5-6,10-11H2,1-4H3,(H,24,25,26)/t12?,16-/m0/s1
InChIKeyPFWCIMAWKRKQDU-INSVYWFGSA-N
XLogP2.35
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methyloxolan-3-yl)-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 167259894
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178171
2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513370
2-[[3-cyclopropyloxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513338
2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513211
7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513447
7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178186
2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513246
2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528198
7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513307
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178193
7-[(3R,4R)-4-methyloxolan-3-yl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513282

Frequently Asked Questions

What is the IUPAC name of CID 174027983?
The IUPAC name of CID 174027983 (CID 174027983) is not available.
What is the SMILES notation for CID 174027983?
The canonical SMILES for CID 174027983 is [B]c1c(Nc2ncc3cc(C#N)n([C@H]4COCC4C)c3n2)c(OC(CC)CC)nn1C.
What is the InChIKey of CID 174027983?
The InChIKey is PFWCIMAWKRKQDU-INSVYWFGSA-N. The full InChI is InChI=1S/C21H26BN7O2/c1-5-15(6-2)31-20-17(18(22)28(4)27-20)25-21-24-9-13-7-14(8-23)29(19(13)26-21)16-11-30-10-12(16)3/h7,9,12,15-16H,5-6,10-11H2,1-4H3,(H,24,25,26)/t12?,16-/m0/s1.
What are the key properties of CID 174027983?
CID 174027983 has a molecular weight of 419.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174027983 is sourced from PubChem (CID 174027983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).