2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C16H26FN5 — CID 125439178

IUPAC2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@H]2CCN(C3CCCCC3)C2)ncc1F
InChIInChI=1S/C16H26FN5/c1-18-15-14(17)10-20-16(21-15)19-9-12-7-8-22(11-12)13-5-3-2-4-6-13/h10,12-13H,2-9,11H2,1H3,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyPCAFDEVHFFKLRS-GFCCVEGCSA-N
MW307.42 g/mol
LogP2.72
Rot. Bonds5

About 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 125439178) has the molecular formula C16H26FN5 and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID125439178
Molecular FormulaC16H26FN5
Molecular Weight307.42 g/mol
Exact Mass307.22
IUPAC Name2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@H]2CCN(C3CCCCC3)C2)ncc1F
InChIInChI=1S/C16H26FN5/c1-18-15-14(17)10-20-16(21-15)19-9-12-7-8-22(11-12)13-5-3-2-4-6-13/h10,12-13H,2-9,11H2,1H3,(H2,18,19,20,21)/t12-/m1/s1
InChIKeyPCAFDEVHFFKLRS-GFCCVEGCSA-N
XLogP2.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 125439178) is 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(NC[C@H]2CCN(C3CCCCC3)C2)ncc1F.
What is the InChIKey of 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PCAFDEVHFFKLRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26FN5/c1-18-15-14(17)10-20-16(21-15)19-9-12-7-8-22(11-12)13-5-3-2-4-6-13/h10,12-13H,2-9,11H2,1H3,(H2,18,19,20,21)/t12-/m1/s1.
What are the key properties of 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 307.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 125439178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).