4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

C25H28N6O — CID 155924129

IUPAC4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESCc1cccc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C25H28N6O/c1-17-6-5-7-18(2)24(17)32-23-10-13-26-25(28-23)27-19-11-14-31(15-12-19)16-22-20-8-3-4-9-21(20)29-30-22/h3-10,13,19H,11-12,14-16H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyFHNTWQGRMPEBQS-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.84
Rot. Bonds6

About 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (PubChem CID 155924129) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
PubChem CID155924129
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESCc1cccc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C25H28N6O/c1-17-6-5-7-18(2)24(17)32-23-10-13-26-25(28-23)27-19-11-14-31(15-12-19)16-22-20-8-3-4-9-21(20)29-30-22/h3-10,13,19H,11-12,14-16H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyFHNTWQGRMPEBQS-UHFFFAOYSA-N
XLogP4.84
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (CID 155924129) is 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is Cc1cccc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is FHNTWQGRMPEBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-17-6-5-7-18(2)24(17)32-23-10-13-26-25(28-23)27-19-11-14-31(15-12-19)16-22-20-8-3-4-9-21(20)29-30-22/h3-10,13,19H,11-12,14-16H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 428.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155924129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).