4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride

C19H26Cl2FN5O — CID 154902487

IUPAC4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCC(Oc3ccccc3F)CC2)n1
InChIInChI=1S/C19H24FN5O.2ClH/c20-15-3-1-2-4-17(15)26-14-5-7-25(8-6-14)18-11-16(23-19(22)24-18)12-9-13(21)10-12;;/h1-4,11-14H,5-10,21H2,(H2,22,23,24);2*1H
InChIKeyABDUIWLWXOXNSI-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.29
Rot. Bonds4

About 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride

4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 154902487) has the molecular formula C19H26Cl2FN5O and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID154902487
Molecular FormulaC19H26Cl2FN5O
Molecular Weight430.36 g/mol
Exact Mass429.15
IUPAC Name4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCC(Oc3ccccc3F)CC2)n1
InChIInChI=1S/C19H24FN5O.2ClH/c20-15-3-1-2-4-17(15)26-14-5-7-25(8-6-14)18-11-16(23-19(22)24-18)12-9-13(21)10-12;;/h1-4,11-14H,5-10,21H2,(H2,22,23,24);2*1H
InChIKeyABDUIWLWXOXNSI-UHFFFAOYSA-N
XLogP3.29
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride (CID 154902487) is 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride is Cl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCC(Oc3ccccc3F)CC2)n1.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is ABDUIWLWXOXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O.2ClH/c20-15-3-1-2-4-17(15)26-14-5-7-25(8-6-14)18-11-16(23-19(22)24-18)12-9-13(21)10-12;;/h1-4,11-14H,5-10,21H2,(H2,22,23,24);2*1H.
What are the key properties of 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride?
4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 430.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154902487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).