6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine

C21H32F4N10 — CID 160524247

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1cc(N2CCC(F)(F)C2)nc(N)n1.CCNc1cc(N2CCC(F)(F)C2)nc(N)n1
InChIInChI=1S/C11H17F2N5.C10H15F2N5/c1-7(2)15-8-5-9(17-10(14)16-8)18-4-3-11(12,13)6-18;1-2-14-7-5-8(16-9(13)15-7)17-4-3-10(11,12)6-17/h5,7H,3-4,6H2,1-2H3,(H3,14,15,16,17);5H,2-4,6H2,1H3,(H3,13,14,15,16)
InChIKeyQURJILWFCWATCK-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.06
Rot. Bonds6

About 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine

6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 160524247) has the molecular formula C21H32F4N10 and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID160524247
Molecular FormulaC21H32F4N10
Molecular Weight500.55 g/mol
Exact Mass500.27
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1cc(N2CCC(F)(F)C2)nc(N)n1.CCNc1cc(N2CCC(F)(F)C2)nc(N)n1
InChIInChI=1S/C11H17F2N5.C10H15F2N5/c1-7(2)15-8-5-9(17-10(14)16-8)18-4-3-11(12,13)6-18;1-2-14-7-5-8(16-9(13)15-7)17-4-3-10(11,12)6-17/h5,7H,3-4,6H2,1-2H3,(H3,14,15,16,17);5H,2-4,6H2,1H3,(H3,13,14,15,16)
InChIKeyQURJILWFCWATCK-UHFFFAOYSA-N
XLogP3.06
TPSA134.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-(Piperazin-1-yl)-2,6-di(pyrrolidin-1-yl)pyrimidine
CID 14585243
(R)-4-(3-(methylamino)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
CID 54583875
(R)-6-(3-(methylamino)pyrrolidin-1-yl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
CID 54584826
(S)-4-(3-(methylamino)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
CID 54584827
6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 67156886
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 67156940
[1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
CID 122456401
6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
CID 122456402
6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 122456421
6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 122456426
6-(3,3-difluoropyrrolidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 122456451
4-N-cyclopropyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 122491392

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 160524247) is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1cc(N2CCC(F)(F)C2)nc(N)n1.CCNc1cc(N2CCC(F)(F)C2)nc(N)n1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is QURJILWFCWATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5.C10H15F2N5/c1-7(2)15-8-5-9(17-10(14)16-8)18-4-3-11(12,13)6-18;1-2-14-7-5-8(16-9(13)15-7)17-4-3-10(11,12)6-17/h5,7H,3-4,6H2,1-2H3,(H3,14,15,16,17);5H,2-4,6H2,1H3,(H3,13,14,15,16).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 500.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine;6-(3,3-difluoropyrrolidin-1-yl)-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 160524247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).