2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

C22H30F2N6 — CID 66683871

IUPAC2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cc(N)c(C4CC4)cc3F)ncc2F)CC(C)(C)N1
InChIInChI=1S/C22H30F2N6/c1-21(2)9-13(10-22(3,4)30-21)27-19-16(24)11-26-20(29-19)28-18-8-17(25)14(7-15(18)23)12-5-6-12/h7-8,11-13,30H,5-6,9-10,25H2,1-4H3,(H2,26,27,28,29)
InChIKeyKPLKCHBBIFWEGQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.68
Rot. Bonds5

About 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 66683871) has the molecular formula C22H30F2N6 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID66683871
Molecular FormulaC22H30F2N6
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Name2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cc(N)c(C4CC4)cc3F)ncc2F)CC(C)(C)N1
InChIInChI=1S/C22H30F2N6/c1-21(2)9-13(10-22(3,4)30-21)27-19-16(24)11-26-20(29-19)28-18-8-17(25)14(7-15(18)23)12-5-6-12/h7-8,11-13,30H,5-6,9-10,25H2,1-4H3,(H2,26,27,28,29)
InChIKeyKPLKCHBBIFWEGQ-UHFFFAOYSA-N
XLogP4.68
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 58065790
N-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
CID 123652717
2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68669142
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
5-fluoro-2-N-[3-(fluoromethyl)-4-(4-sulfanylpiperazin-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 89048685
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 46865948
5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67144892
2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-4-N-(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)-5-fluoropyrimidine-2,4-diamine
CID 71811479
2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
CID 46865741

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 66683871) is 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is CC1(C)CC(Nc2nc(Nc3cc(N)c(C4CC4)cc3F)ncc2F)CC(C)(C)N1.
What is the InChIKey of 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is KPLKCHBBIFWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6/c1-21(2)9-13(10-22(3,4)30-21)27-19-16(24)11-26-20(29-19)28-18-8-17(25)14(7-15(18)23)12-5-6-12/h7-8,11-13,30H,5-6,9-10,25H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 416.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).