(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C33H45N5 — CID 91253952

IUPAC(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCN(CC)CC2)n1
InChIInChI=1S/C33H45N5/c1-5-25-13-10-14-26(6-2)31(25)32-35-24(4)28(33(36-32)38-22-20-37(7-3)21-23-38)18-19-34-30-17-11-15-27-12-8-9-16-29(27)30/h8-10,12-14,16,30,34H,5-7,11,15,17-23H2,1-4H3/t30-/m0/s1
InChIKeyRYYVWDHYQZXLCP-PMERELPUSA-N
MW511.76 g/mol
LogP5.93
Rot. Bonds9

About (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 91253952) has the molecular formula C33H45N5 and a molecular weight of 511.76 g/mol. Its IUPAC name is (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID91253952
Molecular FormulaC33H45N5
Molecular Weight511.76 g/mol
Exact Mass511.37
IUPAC Name(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCN(CC)CC2)n1
InChIInChI=1S/C33H45N5/c1-5-25-13-10-14-26(6-2)31(25)32-35-24(4)28(33(36-32)38-22-20-37(7-3)21-23-38)18-19-34-30-17-11-15-27-12-8-9-16-29(27)30/h8-10,12-14,16,30,34H,5-7,11,15,17-23H2,1-4H3/t30-/m0/s1
InChIKeyRYYVWDHYQZXLCP-PMERELPUSA-N
XLogP5.93
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Related Compounds

(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 91172524
(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(2,2-dimethylmorpholin-4-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 91141761
(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 91026196
(1R)-N-[[2-(2,6-diethylphenyl)-4-methyl-6-pyrazol-1-ylpyrimidin-5-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66589600
N-[2-(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 87633226
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
N-[2-[6-(2,6-diethylphenyl)-2,4-dimethyl-3-pyridinyl]ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 91375648
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115717469
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
CID 93018776
N-[2-(1-methylimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 61215276
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 91253952) is (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCN(CC)CC2)n1.
What is the InChIKey of (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is RYYVWDHYQZXLCP-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N5/c1-5-25-13-10-14-26(6-2)31(25)32-35-24(4)28(33(36-32)38-22-20-37(7-3)21-23-38)18-19-34-30-17-11-15-27-12-8-9-16-29(27)30/h8-10,12-14,16,30,34H,5-7,11,15,17-23H2,1-4H3/t30-/m0/s1.
What are the key properties of (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 511.76 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 91253952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).