1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea

C18H19ClN6O2 — CID 89449424

IUPAC1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C18H19ClN6O2/c1-20-18(26)22-12-4-2-11(3-5-12)15-14-10-21-25(13-6-8-27-9-7-13)16(14)24-17(19)23-15/h2-5,10,13H,6-9H2,1H3,(H2,20,22,26)
InChIKeyNFDHPTQJCRNARS-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea

1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea (PubChem CID 89449424) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
PubChem CID89449424
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C18H19ClN6O2/c1-20-18(26)22-12-4-2-11(3-5-12)15-14-10-21-25(13-6-8-27-9-7-13)16(14)24-17(19)23-15/h2-5,10,13H,6-9H2,1H3,(H2,20,22,26)
InChIKeyNFDHPTQJCRNARS-UHFFFAOYSA-N
XLogP3.25
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea (CID 89449424) is 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCOCC2)cc1.
What is the InChIKey of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
The InChIKey is NFDHPTQJCRNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-20-18(26)22-12-4-2-11(3-5-12)15-14-10-21-25(13-6-8-27-9-7-13)16(14)24-17(19)23-15/h2-5,10,13H,6-9H2,1H3,(H2,20,22,26).
What are the key properties of 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea?
1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea has a molecular weight of 386.84 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea is sourced from PubChem (CID 89449424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).