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(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol

C24H27N7O2 — CID 121347824

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(O[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C24H27N7O2/c1-30-13-17(10-27-30)15-5-3-6-16(9-15)23-26-12-19(18-11-28-31(2)14-18)24(29-23)33-21-8-4-7-20(25)22(21)32/h3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3/t20-,21-,22+/m1/s1
InChIKeyKVOIBFBXADXYTG-VSKRKVRLSA-N
MW445.53 g/mol
LogP2.56
Rot. Bonds5

About (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol

(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol (PubChem CID 121347824) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol
PubChem CID121347824
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(O[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C24H27N7O2/c1-30-13-17(10-27-30)15-5-3-6-16(9-15)23-26-12-19(18-11-28-31(2)14-18)24(29-23)33-21-8-4-7-20(25)22(21)32/h3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3/t20-,21-,22+/m1/s1
InChIKeyKVOIBFBXADXYTG-VSKRKVRLSA-N
XLogP2.56
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol?
The IUPAC name of (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol (CID 121347824) is (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol.
What is the SMILES notation for (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol?
The canonical SMILES for (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(O[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1.
What is the InChIKey of (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol?
The InChIKey is KVOIBFBXADXYTG-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-30-13-17(10-27-30)15-5-3-6-16(9-15)23-26-12-19(18-11-28-31(2)14-18)24(29-23)33-21-8-4-7-20(25)22(21)32/h3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3/t20-,21-,22+/m1/s1.
What are the key properties of (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol?
(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol has a molecular weight of 445.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 121347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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