6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine

C16H26FN5 — CID 171359955

IUPAC6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCc1ncnc(N[C@H]2CCN(C3CCN(C)CC3)C2)c1F
InChIInChI=1S/C16H26FN5/c1-3-14-15(17)16(19-11-18-14)20-12-4-9-22(10-12)13-5-7-21(2)8-6-13/h11-13H,3-10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyIYBJGDTZJYMJPP-LBPRGKRZSA-N
MW307.42 g/mol
LogP1.76
Rot. Bonds4

About 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine

6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 171359955) has the molecular formula C16H26FN5 and a molecular weight of 307.42 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID171359955
Molecular FormulaC16H26FN5
Molecular Weight307.42 g/mol
Exact Mass307.22
IUPAC Name6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCc1ncnc(N[C@H]2CCN(C3CCN(C)CC3)C2)c1F
InChIInChI=1S/C16H26FN5/c1-3-14-15(17)16(19-11-18-14)20-12-4-9-22(10-12)13-5-7-21(2)8-6-13/h11-13H,3-10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyIYBJGDTZJYMJPP-LBPRGKRZSA-N
XLogP1.76
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine (CID 171359955) is 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine is CCc1ncnc(N[C@H]2CCN(C3CCN(C)CC3)C2)c1F.
What is the InChIKey of 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is IYBJGDTZJYMJPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26FN5/c1-3-14-15(17)16(19-11-18-14)20-12-4-9-22(10-12)13-5-7-21(2)8-6-13/h11-13H,3-10H2,1-2H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine?
6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 307.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-fluoro-N-[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 171359955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).