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

C25H30N8O — CID 121347706

IUPAC(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O
InChIInChI=1S/C25H30N8O/c1-26-21-8-5-9-22(23(21)34)30-25-20(19-12-29-33(3)15-19)13-27-24(31-25)17-7-4-6-16(10-17)18-11-28-32(2)14-18/h4,6-7,10-15,21-23,26,34H,5,8-9H2,1-3H3,(H,27,30,31)/t21-,22-,23+/m0/s1
InChIKeyVVRUBFLZWRBKTA-RJGXRXQPSA-N
MW458.57 g/mol
LogP2.86
Rot. Bonds6

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

(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 121347706) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID121347706
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O
InChIInChI=1S/C25H30N8O/c1-26-21-8-5-9-22(23(21)34)30-25-20(19-12-29-33(3)15-19)13-27-24(31-25)17-7-4-6-16(10-17)18-11-28-32(2)14-18/h4,6-7,10-15,21-23,26,34H,5,8-9H2,1-3H3,(H,27,30,31)/t21-,22-,23+/m0/s1
InChIKeyVVRUBFLZWRBKTA-RJGXRXQPSA-N
XLogP2.86
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 121347706) is (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O.
What is the InChIKey of (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VVRUBFLZWRBKTA-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H30N8O/c1-26-21-8-5-9-22(23(21)34)30-25-20(19-12-29-33(3)15-19)13-27-24(31-25)17-7-4-6-16(10-17)18-11-28-32(2)14-18/h4,6-7,10-15,21-23,26,34H,5,8-9H2,1-3H3,(H,27,30,31)/t21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
(1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 458.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 121347706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).