2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C17H28FN5 — CID 95874852

IUPAC2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCCN(CC3CCCCC3)C2)ncc1F
InChIInChI=1S/C17H28FN5/c1-19-16-15(18)10-20-17(22-16)21-14-8-5-9-23(12-14)11-13-6-3-2-4-7-13/h10,13-14H,2-9,11-12H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKeyYMXYNIMQRKKSOT-AWEZNQCLSA-N
MW321.44 g/mol
LogP3.11
Rot. Bonds5

About 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 95874852) has the molecular formula C17H28FN5 and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID95874852
Molecular FormulaC17H28FN5
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Name2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCCN(CC3CCCCC3)C2)ncc1F
InChIInChI=1S/C17H28FN5/c1-19-16-15(18)10-20-17(22-16)21-14-8-5-9-23(12-14)11-13-6-3-2-4-7-13/h10,13-14H,2-9,11-12H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKeyYMXYNIMQRKKSOT-AWEZNQCLSA-N
XLogP3.11
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 95874852) is 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(N[C@H]2CCCN(CC3CCCCC3)C2)ncc1F.
What is the InChIKey of 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is YMXYNIMQRKKSOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28FN5/c1-19-16-15(18)10-20-17(22-16)21-14-8-5-9-23(12-14)11-13-6-3-2-4-7-13/h10,13-14H,2-9,11-12H2,1H3,(H2,19,20,21,22)/t14-/m0/s1.
What are the key properties of 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 321.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 95874852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).