(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H22F2N6O — CID 122350288

IUPAC(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc(C)n2)c1
InChIInChI=1S/C22H22F2N6O/c1-14-5-6-25-19(11-14)28-20-13-21(27-15(2)26-20)29-7-9-30(10-8-29)22(31)16-3-4-17(23)18(24)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,25,26,27,28)
InChIKeyBMJOQMLLQNPLPR-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.47
Rot. Bonds4

About (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122350288) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122350288
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc(C)n2)c1
InChIInChI=1S/C22H22F2N6O/c1-14-5-6-25-19(11-14)28-20-13-21(27-15(2)26-20)29-7-9-30(10-8-29)22(31)16-3-4-17(23)18(24)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,25,26,27,28)
InChIKeyBMJOQMLLQNPLPR-UHFFFAOYSA-N
XLogP3.47
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350169
(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350540
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122350293
(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350545
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122350426
cyclopropyl-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350203
(2-bromophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350536
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 122350380
(E)-3-(2-fluorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350443
(E)-3-(4-chlorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350433
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122348779
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349528

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122350288) is (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nc(C)n2)c1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BMJOQMLLQNPLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-14-5-6-25-19(11-14)28-20-13-21(27-15(2)26-20)29-7-9-30(10-8-29)22(31)16-3-4-17(23)18(24)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,25,26,27,28).
What are the key properties of (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 424.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122350288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).