6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride

C19H27Cl2FN6 — CID 154903305

IUPAC6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(NC2CCN(c3ccc(F)cc3)CC2)cc(C2CC(N)C2)n1
InChIInChI=1S/C19H25FN6.2ClH/c20-13-1-3-16(4-2-13)26-7-5-15(6-8-26)23-18-11-17(24-19(22)25-18)12-9-14(21)10-12;;/h1-4,11-12,14-15H,5-10,21H2,(H3,22,23,24,25);2*1H
InChIKeyMGYUZCFFZQKQON-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.33
Rot. Bonds4

About 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride

6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154903305) has the molecular formula C19H27Cl2FN6 and a molecular weight of 429.37 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID154903305
Molecular FormulaC19H27Cl2FN6
Molecular Weight429.37 g/mol
Exact Mass428.17
IUPAC Name6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(NC2CCN(c3ccc(F)cc3)CC2)cc(C2CC(N)C2)n1
InChIInChI=1S/C19H25FN6.2ClH/c20-13-1-3-16(4-2-13)26-7-5-15(6-8-26)23-18-11-17(24-19(22)25-18)12-9-14(21)10-12;;/h1-4,11-12,14-15H,5-10,21H2,(H3,22,23,24,25);2*1H
InChIKeyMGYUZCFFZQKQON-UHFFFAOYSA-N
XLogP3.33
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride (CID 154903305) is 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride is Cl.Cl.Nc1nc(NC2CCN(c3ccc(F)cc3)CC2)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is MGYUZCFFZQKQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6.2ClH/c20-13-1-3-16(4-2-13)26-7-5-15(6-8-26)23-18-11-17(24-19(22)25-18)12-9-14(21)10-12;;/h1-4,11-12,14-15H,5-10,21H2,(H3,22,23,24,25);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 429.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-[1-(4-fluorophenyl)piperidin-4-yl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).