4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C23H25F4N7O — CID 19967003

IUPAC4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESCCN(c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1)C1CNCCN1
InChIInChI=1S/C23H25F4N7O/c1-2-34(20-14-28-10-11-30-20)19-12-15(6-8-29-19)18-7-9-31-22(33-18)32-16-4-3-5-17(13-16)35-23(26,27)21(24)25/h3-9,12-13,20-21,28,30H,2,10-11,14H2,1H3,(H,31,32,33)
InChIKeyMGKKDYJDZPEJDP-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.86
Rot. Bonds9

About 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 19967003) has the molecular formula C23H25F4N7O and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID19967003
Molecular FormulaC23H25F4N7O
Molecular Weight491.49 g/mol
Exact Mass491.21
IUPAC Name4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESCCN(c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1)C1CNCCN1
InChIInChI=1S/C23H25F4N7O/c1-2-34(20-14-28-10-11-30-20)19-12-15(6-8-29-19)18-7-9-31-22(33-18)32-16-4-3-5-17(13-16)35-23(26,27)21(24)25/h3-9,12-13,20-21,28,30H,2,10-11,14H2,1H3,(H,31,32,33)
InChIKeyMGKKDYJDZPEJDP-UHFFFAOYSA-N
XLogP3.86
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 19967003) is 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is CCN(c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1)C1CNCCN1.
What is the InChIKey of 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is MGKKDYJDZPEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7O/c1-2-34(20-14-28-10-11-30-20)19-12-15(6-8-29-19)18-7-9-31-22(33-18)32-16-4-3-5-17(13-16)35-23(26,27)21(24)25/h3-9,12-13,20-21,28,30H,2,10-11,14H2,1H3,(H,31,32,33).
What are the key properties of 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 491.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(piperazin-2-yl)amino]-4-pyridinyl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 19967003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).