(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C22H29FN4 — CID 97250648

IUPAC(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCc1cc(CN[C@@H]2c3cccc(F)c3CC[C@@H]2C)nc(N2CCCCC2)n1
InChIInChI=1S/C22H29FN4/c1-15-9-10-18-19(7-6-8-20(18)23)21(15)24-14-17-13-16(2)25-22(26-17)27-11-4-3-5-12-27/h6-8,13,15,21,24H,3-5,9-12,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyMOBGAMXCEBYJTA-BTYIYWSLSA-N
MW368.50 g/mol
LogP4.33
Rot. Bonds4

About (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 97250648) has the molecular formula C22H29FN4 and a molecular weight of 368.50 g/mol. Its IUPAC name is (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID97250648
Molecular FormulaC22H29FN4
Molecular Weight368.50 g/mol
Exact Mass368.24
IUPAC Name(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCc1cc(CN[C@@H]2c3cccc(F)c3CC[C@@H]2C)nc(N2CCCCC2)n1
InChIInChI=1S/C22H29FN4/c1-15-9-10-18-19(7-6-8-20(18)23)21(15)24-14-17-13-16(2)25-22(26-17)27-11-4-3-5-12-27/h6-8,13,15,21,24H,3-5,9-12,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyMOBGAMXCEBYJTA-BTYIYWSLSA-N
XLogP4.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 97250648) is (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is Cc1cc(CN[C@@H]2c3cccc(F)c3CC[C@@H]2C)nc(N2CCCCC2)n1.
What is the InChIKey of (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is MOBGAMXCEBYJTA-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H29FN4/c1-15-9-10-18-19(7-6-8-20(18)23)21(15)24-14-17-13-16(2)25-22(26-17)27-11-4-3-5-12-27/h6-8,13,15,21,24H,3-5,9-12,14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 368.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-5-fluoro-2-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 97250648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).