4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol

C26H35N5O2 — CID 137396514

IUPAC4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol
SMILESCc1ccc(-c2cnn3c(NCC4CCC(O)CC4)cc(NC4CCOCC4)nc23)cc1C
InChIInChI=1S/C26H35N5O2/c1-17-3-6-20(13-18(17)2)23-16-28-31-25(27-15-19-4-7-22(32)8-5-19)14-24(30-26(23)31)29-21-9-11-33-12-10-21/h3,6,13-14,16,19,21-22,27,32H,4-5,7-12,15H2,1-2H3,(H,29,30)
InChIKeyBEIBYPIKHGFZDU-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.57
Rot. Bonds6

About 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol

4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 137396514) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol
PubChem CID137396514
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol
SMILESCc1ccc(-c2cnn3c(NCC4CCC(O)CC4)cc(NC4CCOCC4)nc23)cc1C
InChIInChI=1S/C26H35N5O2/c1-17-3-6-20(13-18(17)2)23-16-28-31-25(27-15-19-4-7-22(32)8-5-19)14-24(30-26(23)31)29-21-9-11-33-12-10-21/h3,6,13-14,16,19,21-22,27,32H,4-5,7-12,15H2,1-2H3,(H,29,30)
InChIKeyBEIBYPIKHGFZDU-UHFFFAOYSA-N
XLogP4.57
TPSA83.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol (CID 137396514) is 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol is Cc1ccc(-c2cnn3c(NCC4CCC(O)CC4)cc(NC4CCOCC4)nc23)cc1C.
What is the InChIKey of 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is BEIBYPIKHGFZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-17-3-6-20(13-18(17)2)23-16-28-31-25(27-15-19-4-7-22(32)8-5-19)14-24(30-26(23)31)29-21-9-11-33-12-10-21/h3,6,13-14,16,19,21-22,27,32H,4-5,7-12,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol?
4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 449.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,4-dimethylphenyl)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 137396514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).