4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine

C22H25FN6 — CID 88919446

IUPAC4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nccc(NCc4cccc(F)c4)n3)ccn2)CC1
InChIInChI=1S/C22H25FN6/c23-17-3-1-2-15(12-17)14-27-20-9-11-26-22(29-20)16-8-10-25-21(13-16)28-19-6-4-18(24)5-7-19/h1-3,8-13,18-19H,4-7,14,24H2,(H,25,28)(H,26,27,29)
InChIKeyGMWALTLMZLLEBD-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.97
Rot. Bonds6

About 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 88919446) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID88919446
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nccc(NCc4cccc(F)c4)n3)ccn2)CC1
InChIInChI=1S/C22H25FN6/c23-17-3-1-2-15(12-17)14-27-20-9-11-26-22(29-20)16-8-10-25-21(13-16)28-19-6-4-18(24)5-7-19/h1-3,8-13,18-19H,4-7,14,24H2,(H,25,28)(H,26,27,29)
InChIKeyGMWALTLMZLLEBD-UHFFFAOYSA-N
XLogP3.97
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 88919446) is 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nccc(NCc4cccc(F)c4)n3)ccn2)CC1.
What is the InChIKey of 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is GMWALTLMZLLEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6/c23-17-3-1-2-15(12-17)14-27-20-9-11-26-22(29-20)16-8-10-25-21(13-16)28-19-6-4-18(24)5-7-19/h1-3,8-13,18-19H,4-7,14,24H2,(H,25,28)(H,26,27,29).
What are the key properties of 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 392.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 88919446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).