4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol

C21H28FN7O2 — CID 163253460

IUPAC4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(C3NCCO3)c2F)n[nH]1
InChIInChI=1S/C21H28FN7O2/c1-10-4-14(29-28-10)24-18-15(22)17(19-23-2-3-31-19)26-20(27-18)25-16-12-5-11-6-13(16)9-21(30,7-11)8-12/h4,11-13,16,19,23,30H,2-3,5-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyRUNHYENVNBCBKP-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.36
Rot. Bonds5

About 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol

4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol (PubChem CID 163253460) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol
PubChem CID163253460
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(C3NCCO3)c2F)n[nH]1
InChIInChI=1S/C21H28FN7O2/c1-10-4-14(29-28-10)24-18-15(22)17(19-23-2-3-31-19)26-20(27-18)25-16-12-5-11-6-13(16)9-21(30,7-11)8-12/h4,11-13,16,19,23,30H,2-3,5-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyRUNHYENVNBCBKP-UHFFFAOYSA-N
XLogP2.36
TPSA120.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol (CID 163253460) is 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol is Cc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(C3NCCO3)c2F)n[nH]1.
What is the InChIKey of 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol?
The InChIKey is RUNHYENVNBCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O2/c1-10-4-14(29-28-10)24-18-15(22)17(19-23-2-3-31-19)26-20(27-18)25-16-12-5-11-6-13(16)9-21(30,7-11)8-12/h4,11-13,16,19,23,30H,2-3,5-9H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol?
4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol has a molecular weight of 429.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol is sourced from PubChem (CID 163253460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).